1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline

C82H126ClF5N2O3 — CID 157472450

IUPAC1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline
SMILESCC.CC(C)c1ccc(Cl)c(C(C)C)c1.CC(C)c1ccc(N(C)C)c(C(C)C)c1.CC(C)c1ccc(OC(F)(F)F)c(C(C)C)c1.CCNc1ccc(C(C)C)cc1C(C)C.CCOc1ccc(C(C)C)cc1C(C)C.COc1c(F)cc(C(C)C)c(F)c1C(C)C
InChIInChI=1S/2C14H23N.C14H22O.C13H17F3O.C13H18F2O.C12H17Cl.C2H6/c1-10(2)12-7-8-14(15(5)6)13(9-12)11(3)4;2*1-6-15-14-8-7-12(10(2)3)9-13(14)11(4)5;1-8(2)10-5-6-12(17-13(14,15)16)11(7-10)9(3)4;1-7(2)9-6-10(14)13(16-5)11(8(3)4)12(9)15;1-8(2)10-5-6-12(13)11(7-10)9(3)4;1-2/h7-11H,1-6H3;7-11,15H,6H2,1-5H3;7-11H,6H2,1-5H3;5-9H,1-4H3;6-8H,1-5H3;5-9H,1-4H3;1-2H3
InChIKeyBVEWVVSLQCPJEF-UHFFFAOYSA-N
MW1318.36 g/mol
LogP27.36
Rot. Bonds19

About 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline

1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline (PubChem CID 157472450) has the molecular formula C82H126ClF5N2O3 and a molecular weight of 1318.36 g/mol. Its IUPAC name is 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline.

Molecular Properties

Compound Name1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline
PubChem CID157472450
Molecular FormulaC82H126ClF5N2O3
Molecular Weight1318.36 g/mol
Exact Mass1316.94
IUPAC Name1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline
SMILESCC.CC(C)c1ccc(Cl)c(C(C)C)c1.CC(C)c1ccc(N(C)C)c(C(C)C)c1.CC(C)c1ccc(OC(F)(F)F)c(C(C)C)c1.CCNc1ccc(C(C)C)cc1C(C)C.CCOc1ccc(C(C)C)cc1C(C)C.COc1c(F)cc(C(C)C)c(F)c1C(C)C
InChIInChI=1S/2C14H23N.C14H22O.C13H17F3O.C13H18F2O.C12H17Cl.C2H6/c1-10(2)12-7-8-14(15(5)6)13(9-12)11(3)4;2*1-6-15-14-8-7-12(10(2)3)9-13(14)11(4)5;1-8(2)10-5-6-12(17-13(14,15)16)11(7-10)9(3)4;1-7(2)9-6-10(14)13(16-5)11(8(3)4)12(9)15;1-8(2)10-5-6-12(13)11(7-10)9(3)4;1-2/h7-11H,1-6H3;7-11,15H,6H2,1-5H3;7-11H,6H2,1-5H3;5-9H,1-4H3;6-8H,1-5H3;5-9H,1-4H3;1-2H3
InChIKeyBVEWVVSLQCPJEF-UHFFFAOYSA-N
XLogP27.36
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.36
LogP ≤ 527.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;dihydrochloride
CID 117593919
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2,2-trifluoroethyl)aniline
CID 10153354
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-propan-2-ylaniline
CID 10196733
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-hexylaniline
CID 10196967
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-ethylaniline
CID 10218484
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-methylpropyl)aniline
CID 10218683
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(3-methylbutyl)aniline
CID 10218763
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2-ethylbutyl)aniline
CID 10218818
N-butyl-3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]aniline
CID 10240036
(3-{3-[(2-chloro-3-trifluoromethyl-benzyl)-diphenylethyl-amino]-propoxy}-phenyl)-N-methyl-amine
CID 10289688
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-(2,2-dimethylpropyl)aniline
CID 10312318
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-phenylaniline
CID 10312347

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline?
The IUPAC name of 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline (CID 157472450) is 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline.
What is the SMILES notation for 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline?
The canonical SMILES for 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline is CC.CC(C)c1ccc(Cl)c(C(C)C)c1.CC(C)c1ccc(N(C)C)c(C(C)C)c1.CC(C)c1ccc(OC(F)(F)F)c(C(C)C)c1.CCNc1ccc(C(C)C)cc1C(C)C.CCOc1ccc(C(C)C)cc1C(C)C.COc1c(F)cc(C(C)C)c(F)c1C(C)C.
What is the InChIKey of 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline?
The InChIKey is BVEWVVSLQCPJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H23N.C14H22O.C13H17F3O.C13H18F2O.C12H17Cl.C2H6/c1-10(2)12-7-8-14(15(5)6)13(9-12)11(3)4;2*1-6-15-14-8-7-12(10(2)3)9-13(14)11(4)5;1-8(2)10-5-6-12(17-13(14,15)16)11(7-10)9(3)4;1-7(2)9-6-10(14)13(16-5)11(8(3)4)12(9)15;1-8(2)10-5-6-12(13)11(7-10)9(3)4;1-2/h7-11H,1-6H3;7-11,15H,6H2,1-5H3;7-11H,6H2,1-5H3;5-9H,1-4H3;6-8H,1-5H3;5-9H,1-4H3;1-2H3.
What are the key properties of 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline?
1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline has a molecular weight of 1318.36 g/mol, XLogP of 27.36, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-di(propan-2-yl)benzene;1,4-difluoro-2-methoxy-3,5-di(propan-2-yl)benzene;N,N-dimethyl-2,4-di(propan-2-yl)aniline;2,4-di(propan-2-yl)-1-(trifluoromethoxy)benzene;ethane;1-ethoxy-2,4-di(propan-2-yl)benzene;N-ethyl-2,4-di(propan-2-yl)aniline is sourced from PubChem (CID 157472450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).