3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C198H255F14N9O18S5 — CID 159913543

About 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 159913543) has the molecular formula C198H255F14N9O18S5 and a molecular weight of 3475.57 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• PubChem CID: 159913543
• Molecular Formula: C198H255F14N9O18S5
• Molecular Weight: 3475.57 g/mol
• Exact Mass: 3472.77
• IUPAC Name: 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• SMILES: CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(N)=O)cc1F.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1CS(C)(=O)=O.CC(C)c1ccccc1OCC(N)=O.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cnc(N2CCCCC2)cn1.COC(=O)COc1ccccc1C(C)C.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.CSc1cc(C(C)C)ncn1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C12H19N3.C12H13NS.C12H16O3.C11H15NO2.C11H16O2S.2C11H14O2.2C10H11F3O.2C10H11F3.C10H12FNO.C10H10FN.2C10H14O2S.3C10H14.C8H12N2S/c1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-6-4-5-7-11(10)15-8-12(13)14-3;1-8(2)9-5-3-4-6-10(9)14-7-11(12)13;1-9(2)11-7-5-4-6-10(11)8-14(3,12)13;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-6(2)8-4-3-7(10(12)13)5-9(8)11;1-7(2)9-4-3-8(6-12)5-10(9)11;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-8(11-3)10-5-9-7/h8-10H,3-7H2,1-2H3;3-9H,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,12,13);4-7,9H,8H2,1-3H3;2*4-8H,1-3H3;2*3-7H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3,(H2,12,13);3-5,7H,1-2H3;2*4-8H,1-3H3;3*4-8H,1-3H3;4-6H,1-3H3
• InChIKey: NXMGDLWFTTZHLQ-UHFFFAOYSA-N
• XLogP: 54.16
• TPSA: 395.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3475.57
LogP ≤ 5	54.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The IUPAC name of 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 159913543) is 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

What is the SMILES notation for 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The canonical SMILES for 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1ccc(-c2ccccn2)s1.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(C(N)=O)cc1F.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(C(F)(F)F)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1CS(C)(=O)=O.CC(C)c1ccccc1OCC(N)=O.CC(C)c1ccccc1S(C)(=O)=O.CC(C)c1cnc(N2CCCCC2)cn1.COC(=O)COc1ccccc1C(C)C.COC(=O)c1cccc(C(C)C)c1.COC(=O)c1ccccc1C(C)C.CSc1cc(C(C)C)ncn1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The InChIKey is NXMGDLWFTTZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C12H13NS.C12H16O3.C11H15NO2.C11H16O2S.2C11H14O2.2C10H11F3O.2C10H11F3.C10H12FNO.C10H10FN.2C10H14O2S.3C10H14.C8H12N2S/c1-10(2)11-8-14-12(9-13-11)15-6-4-3-5-7-15;1-9(2)11-6-7-12(14-11)10-5-3-4-8-13-10;1-9(2)10-6-4-5-7-11(10)15-8-12(13)14-3;1-8(2)9-5-3-4-6-10(9)14-7-11(12)13;1-9(2)11-7-5-4-6-10(11)8-14(3,12)13;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)9-6-4-5-7-10(9)11(12)13-3;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-4-3-5-9(6-8)10(11,12)13;1-6(2)8-4-3-7(10(12)13)5-9(8)11;1-7(2)9-4-3-8(6-12)5-10(9)11;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-6(2)7-4-8(11-3)10-5-9-7/h8-10H,3-7H2,1-2H3;3-9H,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3,(H2,12,13);4-7,9H,8H2,1-3H3;2*4-8H,1-3H3;2*3-7H,1-2H3;2*3-7H,1-2H3;3-6H,1-2H3,(H2,12,13);3-5,7H,1-2H3;2*4-8H,1-3H3;3*4-8H,1-3H3;4-6H,1-3H3.

What are the key properties of 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 3475.57 g/mol, XLogP of 54.16, 37 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-propan-2-ylbenzamide;3-fluoro-4-propan-2-ylbenzonitrile;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 2-(2-propan-2-ylphenoxy)acetate;4-methylsulfanyl-6-propan-2-ylpyrimidine;1-(methylsulfonylmethyl)-2-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(2-propan-2-ylphenoxy)acetamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).