3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline

C38H30F2N2 — CID 23593123

IUPAC3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(F)cc5)cc4)cc3)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C38H30F2N2/c1-27-6-8-28(9-7-27)30-12-20-36(21-13-30)42(38-5-3-4-33(40)26-38)37-22-14-31(15-23-37)29-10-18-34(19-11-29)41(2)35-24-16-32(39)17-25-35/h3-26H,1-2H3
InChIKeyNTGTYGIGUJOGHW-UHFFFAOYSA-N
MW552.67 g/mol
LogP10.84
Rot. Bonds7

About 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline

3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline (PubChem CID 23593123) has the molecular formula C38H30F2N2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
PubChem CID23593123
Molecular FormulaC38H30F2N2
Molecular Weight552.67 g/mol
Exact Mass552.24
IUPAC Name3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(F)cc5)cc4)cc3)c3cccc(F)c3)cc2)cc1
InChIInChI=1S/C38H30F2N2/c1-27-6-8-28(9-7-27)30-12-20-36(21-13-30)42(38-5-3-4-33(40)26-38)37-22-14-31(15-23-37)29-10-18-34(19-11-29)41(2)35-24-16-32(39)17-25-35/h3-26H,1-2H3
InChIKeyNTGTYGIGUJOGHW-UHFFFAOYSA-N
XLogP10.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline;3,4-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-[N-methyl-4-(trifluoromethyl)anilino]phenyl]phenyl]aniline;ethane;3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline;N-(4-fluorophenyl)-N-methyl-4-[4-[4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]anilino]phenyl]aniline
CID 159145250
7-N-(4-fluorophenyl)-7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)phenyl]-2-N-phenylfluorene-2,7-diamine
CID 23593183
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
1-N-methyl-4-N-[4-(N-(4-methylphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 58038448
1-N-methyl-1-N,4-N-bis(4-methylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 59431689
1-N,1-N-diethyl-3-N-(4-methylphenyl)-3-N-[4-(4-methylphenyl)phenyl]benzene-1,3-diamine
CID 20761234
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
N-methyl-4-[3-(4-methylphenyl)phenyl]-N-phenylaniline
CID 58151391
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
N-[4-[4-[N-(3,4-dimethylphenyl)-4-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-(3-fluorophenyl)-8-methyldibenzofuran-2-amine
CID 23594453

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The IUPAC name of 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline (CID 23593123) is 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline.
What is the SMILES notation for 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The canonical SMILES for 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline is Cc1ccc(-c2ccc(N(c3ccc(-c4ccc(N(C)c5ccc(F)cc5)cc4)cc3)c3cccc(F)c3)cc2)cc1.
What is the InChIKey of 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
The InChIKey is NTGTYGIGUJOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N2/c1-27-6-8-28(9-7-27)30-12-20-36(21-13-30)42(38-5-3-4-33(40)26-38)37-22-14-31(15-23-37)29-10-18-34(19-11-29)41(2)35-24-16-32(39)17-25-35/h3-26H,1-2H3.
What are the key properties of 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline?
3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline has a molecular weight of 552.67 g/mol, XLogP of 10.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline is sourced from PubChem (CID 23593123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).