N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane

C60H49Cl3F6N2 — CID 158363433

IUPACN,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane
SMILESC.Cc1cccc(-c2ccc(N(c3ccc(-c4cccc(C)c4)cc3)c3cccc(C(F)(F)F)c3)cc2)c1.Cc1cccc(Cl)c1.FC(F)(F)c1cccc(N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C33H26F3N.C19H12Cl2F3N.C7H7Cl.CH4/c1-23-6-3-8-27(20-23)25-12-16-30(17-13-25)37(32-11-5-10-29(22-32)33(34,35)36)31-18-14-26(15-19-31)28-9-4-7-24(2)21-28;20-14-4-8-16(9-5-14)25(17-10-6-15(21)7-11-17)18-3-1-2-13(12-18)19(22,23)24;1-6-3-2-4-7(8)5-6;/h3-22H,1-2H3;1-12H;2-5H,1H3;1H4
InChIKeyGTSYENLPUDUDLU-UHFFFAOYSA-N
MW1018.41 g/mol
LogP20.89
Rot. Bonds8

About N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane

N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane (PubChem CID 158363433) has the molecular formula C60H49Cl3F6N2 and a molecular weight of 1018.41 g/mol. Its IUPAC name is N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane.

Molecular Properties

Compound NameN,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane
PubChem CID158363433
Molecular FormulaC60H49Cl3F6N2
Molecular Weight1018.41 g/mol
Exact Mass1016.29
IUPAC NameN,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane
SMILESC.Cc1cccc(-c2ccc(N(c3ccc(-c4cccc(C)c4)cc3)c3cccc(C(F)(F)F)c3)cc2)c1.Cc1cccc(Cl)c1.FC(F)(F)c1cccc(N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C33H26F3N.C19H12Cl2F3N.C7H7Cl.CH4/c1-23-6-3-8-27(20-23)25-12-16-30(17-13-25)37(32-11-5-10-29(22-32)33(34,35)36)31-18-14-26(15-19-31)28-9-4-7-24(2)21-28;20-14-4-8-16(9-5-14)25(17-10-6-15(21)7-11-17)18-3-1-2-13(12-18)19(22,23)24;1-6-3-2-4-7(8)5-6;/h3-22H,1-2H3;1-12H;2-5H,1H3;1H4
InChIKeyGTSYENLPUDUDLU-UHFFFAOYSA-N
XLogP20.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.41
LogP ≤ 520.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 14669996
3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 88854808
4-(3-methylphenyl)-N,N-bis[4-(3-methylphenyl)phenyl]aniline
CID 12049245
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 15218997
ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 91535424
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N-(4-chlorophenyl)-3-phenyl-N-(3-phenylphenyl)aniline
CID 123790773
butane;1-chloro-4-(3-methylphenyl)benzene
CID 143529938
3-methyl-N-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
CID 88567791
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane?
The IUPAC name of N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane (CID 158363433) is N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane.
What is the SMILES notation for N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane?
The canonical SMILES for N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane is C.Cc1cccc(-c2ccc(N(c3ccc(-c4cccc(C)c4)cc3)c3cccc(C(F)(F)F)c3)cc2)c1.Cc1cccc(Cl)c1.FC(F)(F)c1cccc(N(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane?
The InChIKey is GTSYENLPUDUDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N.C19H12Cl2F3N.C7H7Cl.CH4/c1-23-6-3-8-27(20-23)25-12-16-30(17-13-25)37(32-11-5-10-29(22-32)33(34,35)36)31-18-14-26(15-19-31)28-9-4-7-24(2)21-28;20-14-4-8-16(9-5-14)25(17-10-6-15(21)7-11-17)18-3-1-2-13(12-18)19(22,23)24;1-6-3-2-4-7(8)5-6;/h3-22H,1-2H3;1-12H;2-5H,1H3;1H4.
What are the key properties of N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane?
N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane has a molecular weight of 1018.41 g/mol, XLogP of 20.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-chlorophenyl)-3-(trifluoromethyl)aniline;N,N-bis[4-(3-methylphenyl)phenyl]-3-(trifluoromethyl)aniline;1-chloro-3-methylbenzene;methane is sourced from PubChem (CID 158363433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).