1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone

C130H180Cl2F9N3O9S — CID 158764643

IUPAC1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1cccc(C(C)C)c1.CC(C)CCN1CCOCC1.CC(C)Cc1cccc(OC(F)(F)F)c1.CC(C)Cc1ccccc1F.CC(C)c1ccc(C(C)(C)CO)cc1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)F)c1.COC(=O)CC(C)(C)c1ccc(C(C)C)cc1.CSc1cccc(C(C)C)c1.Cc1ccccc1CC(C)C
InChIInChI=1S/C15H22O2.C13H20O.C11H13F3O.C11H17N.C11H14O.C11H16.C10H10ClF3.C10H12F2O.C10H13F.C10H14S.C9H10ClNO2.C9H19NO/c1-11(2)12-6-8-13(9-7-12)15(3,4)10-14(16)17-5;1-10(2)11-5-7-12(8-6-11)13(3,4)9-14;1-8(2)6-9-4-3-5-10(7-9)15-11(12,13)14;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-9(2)8-11-7-5-4-6-10(11)3;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-7(2)8-4-3-5-9(6-8)13-10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-4-8(10)9(5-7)11(12)13;1-9(2)3-4-10-5-7-11-8-6-10/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;3-5,7-8H,6H2,1-2H3;5-9H,1-4H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;3-6H,1-2H3;3-7,10H,1-2H3;3-6,8H,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;9H,3-8H2,1-2H3
InChIKeyIPCIRWUDQOKXMF-UHFFFAOYSA-N
MW2202.84 g/mol
LogP38.78
Rot. Bonds29

About 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone

1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone (PubChem CID 158764643) has the molecular formula C130H180Cl2F9N3O9S and a molecular weight of 2202.84 g/mol. Its IUPAC name is 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone
PubChem CID158764643
Molecular FormulaC130H180Cl2F9N3O9S
Molecular Weight2202.84 g/mol
Exact Mass2200.27
IUPAC Name1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone
SMILESCC(=O)c1cccc(C(C)C)c1.CC(C)CCN1CCOCC1.CC(C)Cc1cccc(OC(F)(F)F)c1.CC(C)Cc1ccccc1F.CC(C)c1ccc(C(C)(C)CO)cc1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)F)c1.COC(=O)CC(C)(C)c1ccc(C(C)C)cc1.CSc1cccc(C(C)C)c1.Cc1ccccc1CC(C)C
InChIInChI=1S/C15H22O2.C13H20O.C11H13F3O.C11H17N.C11H14O.C11H16.C10H10ClF3.C10H12F2O.C10H13F.C10H14S.C9H10ClNO2.C9H19NO/c1-11(2)12-6-8-13(9-7-12)15(3,4)10-14(16)17-5;1-10(2)11-5-7-12(8-6-11)13(3,4)9-14;1-8(2)6-9-4-3-5-10(7-9)15-11(12,13)14;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-9(2)8-11-7-5-4-6-10(11)3;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-7(2)8-4-3-5-9(6-8)13-10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-4-8(10)9(5-7)11(12)13;1-9(2)3-4-10-5-7-11-8-6-10/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;3-5,7-8H,6H2,1-2H3;5-9H,1-4H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;3-6H,1-2H3;3-7,10H,1-2H3;3-6,8H,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;9H,3-8H2,1-2H3
InChIKeyIPCIRWUDQOKXMF-UHFFFAOYSA-N
XLogP38.78
TPSA140.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002202.84
LogP ≤ 538.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone (CID 158764643) is 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone is CC(=O)c1cccc(C(C)C)c1.CC(C)CCN1CCOCC1.CC(C)Cc1cccc(OC(F)(F)F)c1.CC(C)Cc1ccccc1F.CC(C)c1ccc(C(C)(C)CO)cc1.CC(C)c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1ccc(Cl)c([N+](=O)[O-])c1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1cccc(OC(F)F)c1.COC(=O)CC(C)(C)c1ccc(C(C)C)cc1.CSc1cccc(C(C)C)c1.Cc1ccccc1CC(C)C.
What is the InChIKey of 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone?
The InChIKey is IPCIRWUDQOKXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C13H20O.C11H13F3O.C11H17N.C11H14O.C11H16.C10H10ClF3.C10H12F2O.C10H13F.C10H14S.C9H10ClNO2.C9H19NO/c1-11(2)12-6-8-13(9-7-12)15(3,4)10-14(16)17-5;1-10(2)11-5-7-12(8-6-11)13(3,4)9-14;1-8(2)6-9-4-3-5-10(7-9)15-11(12,13)14;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-9(2)8-11-7-5-4-6-10(11)3;1-6(2)7-3-4-9(11)8(5-7)10(12,13)14;1-7(2)8-4-3-5-9(6-8)13-10(11)12;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)9-5-4-6-10(7-9)11-3;1-6(2)7-3-4-8(10)9(5-7)11(12)13;1-9(2)3-4-10-5-7-11-8-6-10/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;3-5,7-8H,6H2,1-2H3;5-9H,1-4H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;3-6H,1-2H3;3-7,10H,1-2H3;3-6,8H,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;9H,3-8H2,1-2H3.
What are the key properties of 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone?
1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone has a molecular weight of 2202.84 g/mol, XLogP of 38.78, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-4-propan-2-ylbenzene;1-chloro-4-propan-2-yl-2-(trifluoromethyl)benzene;1-(difluoromethoxy)-3-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;1-fluoro-2-(2-methylpropyl)benzene;4-(3-methylbutyl)morpholine;methyl 3-methyl-3-(4-propan-2-ylphenyl)butanoate;1-methyl-2-(2-methylpropyl)benzene;2-methyl-2-(4-propan-2-ylphenyl)propan-1-ol;1-(2-methylpropyl)-3-(trifluoromethoxy)benzene;1-methylsulfanyl-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 158764643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).