3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine

C140H229Cl2FN26O8S2 — CID 161040572

About 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine

3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine (PubChem CID 161040572) has the molecular formula C140H229Cl2FN26O8S2 and a molecular weight of 2558.58 g/mol. Its IUPAC name is 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine
• PubChem CID: 161040572
• Molecular Formula: C140H229Cl2FN26O8S2
• Molecular Weight: 2558.58 g/mol
• Exact Mass: 2555.71
• IUPAC Name: 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine
• SMILES: CC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)N1CCCC(N)C1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc(O)cc(F)c1Cl.CC(C)(C)c1cccc2c1NS(=O)(=O)N2.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CN(C)C1CCCN(C(C)(C)C)C1.CN(C)C1CCN(C(C)(C)C)C1.Cc1cnc(N)nc1C(C)(C)C
• InChI: InChI=1S/C13H15NO.C12H15N3.C11H14N2.C11H24N2.C11H21NO.C10H12ClFO.2C10H14N2O2S.C10H22N2.C9H15N3.C9H20N2.C9H19NO.C8H12ClN3.C7H12N2/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)13-8-6-7-10(9-13)12(4)5;1-9(13)12-7-5-6-10(8-12)11(2,3)4;1-10(2,3)7-4-6(13)5-8(12)9(7)11;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-10(2,3)7-5-4-6-8-9(7)12-15(13,14)11-8;1-10(2,3)12-7-6-9(8-12)11(4)5;1-6-5-11-8(10)12-7(6)9(2,3)4;1-9(2,3)11-6-4-5-8(10)7-11;1-9(2,3)10-6-4-5-8(11)7-10;1-8(2,3)6-5(9)4-11-7(10)12-6;1-7(2,3)6-4-8-9-5-6/h4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H,12,13);10H,6-9H2,1-5H3;10H,5-8H2,1-4H3;4-5,13H,1-3H3;4-7,11H,1-3H3;4-6,11-12H,1-3H3;9H,6-8H2,1-5H3;5H,1-4H3,(H2,10,11,12);8H,4-7,10H2,1-3H3;8,11H,4-7H2,1-3H3;4H,1-3H3,(H2,10,11,12);4-5H,1-3H3,(H,8,9)
• InChIKey: UAVDKNNSWKRBGL-UHFFFAOYSA-N
• XLogP: 29.06
• TPSA: 459.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 2
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.58
LogP ≤ 5	29.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The IUPAC name of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine (CID 161040572) is 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine.

What is the SMILES notation for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The canonical SMILES for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine is CC(=O)N1CCCC(C(C)(C)C)C1.CC(C)(C)N1CCCC(N)C1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1c2ccccc2NS1(=O)=O.CC(C)(C)c1[nH]c(=O)cc2ccccc12.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1cc(O)cc(F)c1Cl.CC(C)(C)c1cccc2c1NS(=O)(=O)N2.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1nc(N)nc2ccccc12.CC(C)(C)c1nc(N)ncc1Cl.CN(C)C1CCCN(C(C)(C)C)C1.CN(C)C1CCN(C(C)(C)C)C1.Cc1cnc(N)nc1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

The InChIKey is UAVDKNNSWKRBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C12H15N3.C11H14N2.C11H24N2.C11H21NO.C10H12ClFO.2C10H14N2O2S.C10H22N2.C9H15N3.C9H20N2.C9H19NO.C8H12ClN3.C7H12N2/c1-13(2,3)12-10-7-5-4-6-9(10)8-11(15)14-12;1-12(2,3)10-8-6-4-5-7-9(8)14-11(13)15-10;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)13-8-6-7-10(9-13)12(4)5;1-9(13)12-7-5-6-10(8-12)11(2,3)4;1-10(2,3)7-4-6(13)5-8(12)9(7)11;1-10(2,3)12-9-7-5-4-6-8(9)11-15(12,13)14;1-10(2,3)7-5-4-6-8-9(7)12-15(13,14)11-8;1-10(2,3)12-7-6-9(8-12)11(4)5;1-6-5-11-8(10)12-7(6)9(2,3)4;1-9(2,3)11-6-4-5-8(10)7-11;1-9(2,3)10-6-4-5-8(11)7-10;1-8(2,3)6-5(9)4-11-7(10)12-6;1-7(2,3)6-4-8-9-5-6/h4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H2,13,14,15);4-7H,1-3H3,(H,12,13);10H,6-9H2,1-5H3;10H,5-8H2,1-4H3;4-5,13H,1-3H3;4-7,11H,1-3H3;4-6,11-12H,1-3H3;9H,6-8H2,1-5H3;5H,1-4H3,(H2,10,11,12);8H,4-7,10H2,1-3H3;8,11H,4-7H2,1-3H3;4H,1-3H3,(H2,10,11,12);4-5H,1-3H3,(H,8,9).

What are the key properties of 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine?

3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine has a molecular weight of 2558.58 g/mol, XLogP of 29.06, 2 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-chloro-5-fluorophenol;4-tert-butyl-5-chloropyrimidin-2-amine;4-tert-butyl-1,3-dihydro-2λ6,1,3-benzothiadiazole 2,2-dioxide;1-tert-butyl-N,N-dimethylpiperidin-3-amine;1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;3-tert-butyl-2H-indazole;1-tert-butyl-2H-isoquinolin-3-one;3-tert-butyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide;4-tert-butyl-5-methylpyrimidin-2-amine;1-tert-butylpiperidin-3-amine;1-tert-butylpiperidin-3-ol;1-(3-tert-butylpiperidin-1-yl)ethanone;4-tert-butyl-1H-pyrazole;4-tert-butylquinazolin-2-amine is sourced from PubChem (CID 161040572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).