ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline

C41H37F3N2 — CID 91535424

IUPACethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
SMILESCC.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H31F3N2.C2H6/c1-28-11-13-29(14-12-28)31-17-23-36(24-18-31)44(35-8-4-3-5-9-35)37-25-19-32(20-26-37)30-15-21-34(22-16-30)43(2)38-10-6-7-33(27-38)39(40,41)42;1-2/h3-27H,1-2H3;1-2H3
InChIKeyVYCFWONJTJNHBQ-UHFFFAOYSA-N
MW614.76 g/mol
LogP12.61
Rot. Bonds7

About ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline

ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline (PubChem CID 91535424) has the molecular formula C41H37F3N2 and a molecular weight of 614.76 g/mol. Its IUPAC name is ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
PubChem CID91535424
Molecular FormulaC41H37F3N2
Molecular Weight614.76 g/mol
Exact Mass614.29
IUPAC Nameethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
SMILESCC.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H31F3N2.C2H6/c1-28-11-13-29(14-12-28)31-17-23-36(24-18-31)44(35-8-4-3-5-9-35)37-25-19-32(20-26-37)30-15-21-34(22-16-30)43(2)38-10-6-7-33(27-38)39(40,41)42;1-2/h3-27H,1-2H3;1-2H3
InChIKeyVYCFWONJTJNHBQ-UHFFFAOYSA-N
XLogP12.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-phenyl-N-[4-(trifluoromethyl)phenyl]aniline
CID 162147514
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline
CID 15218997
4-methyl-N,N-diphenylaniline;3-methyl-N-(3-methylphenyl)-N-(4-methylphenyl)aniline;N-methyl-N-phenylaniline;4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 160844016
N-methyl-4-[3-(4-methylphenyl)phenyl]-N-phenylaniline
CID 58151391
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 21351107
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 165386569
4-N,4-N-bis(4-methylphenyl)-1-N-phenyl-1-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 171844865
4-methyl-N-[4-[4-(N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 22598588
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline (CID 91535424) is ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline is CC.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(C)c5cccc(C(F)(F)F)c5)cc4)cc3)cc2)cc1.
What is the InChIKey of ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is VYCFWONJTJNHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N2.C2H6/c1-28-11-13-29(14-12-28)31-17-23-36(24-18-31)44(35-8-4-3-5-9-35)37-25-19-32(20-26-37)30-15-21-34(22-16-30)43(2)38-10-6-7-33(27-38)39(40,41)42;1-2/h3-27H,1-2H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline?
ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 614.76 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 91535424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).