N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline

C40H32F4N2O — CID 23529892

IUPACN-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cccc(N(c2ccc(F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C40H32F4N2O/c1-28-5-3-7-37(25-28)45(35-19-13-32(41)14-20-35)33-15-9-30(10-16-33)31-11-17-34(18-12-31)46(38-8-4-6-29(2)26-38)36-21-23-39(24-22-36)47-27-40(42,43)44/h3-26H,27H2,1-2H3
InChIKeyLFYPBNOZWLGRFG-UHFFFAOYSA-N
MW632.70 g/mol
LogP11.99
Rot. Bonds9

About N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline

N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline (PubChem CID 23529892) has the molecular formula C40H32F4N2O and a molecular weight of 632.70 g/mol. Its IUPAC name is N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline.

Molecular Properties

Compound NameN-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
PubChem CID23529892
Molecular FormulaC40H32F4N2O
Molecular Weight632.70 g/mol
Exact Mass632.25
IUPAC NameN-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline
SMILESCc1cccc(N(c2ccc(F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C40H32F4N2O/c1-28-5-3-7-37(25-28)45(35-19-13-32(41)14-20-35)33-15-9-30(10-16-33)31-11-17-34(18-12-31)46(38-8-4-6-29(2)26-38)36-21-23-39(24-22-36)47-27-40(42,43)44/h3-26H,27H2,1-2H3
InChIKeyLFYPBNOZWLGRFG-UHFFFAOYSA-N
XLogP11.99
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
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
3-fluoro-N-[4-[4-(4-fluoro-N-methylanilino)phenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
CID 23593123
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
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
2,2-dimethyl-1-[4-(N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenoxy]butan-1-ol
CID 59561163
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
1-[4-[4-[4-[4-(1-hydroxyethoxy)-N-(3-methylphenyl)anilino]phenyl]-N-(3-methylphenyl)anilino]phenoxy]ethanol
CID 71095176
N-(4-bromophenyl)-N-[4-[4-(N-(3,5-difluorophenyl)-3-methylanilino)phenyl]phenyl]-3,5-difluoroaniline
CID 70213079
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)phenyl]-N-(4-phenylphenyl)-3-(trifluoromethyl)aniline
CID 146809896

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The IUPAC name of N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline (CID 23529892) is N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline.
What is the SMILES notation for N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The canonical SMILES for N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline is Cc1cccc(N(c2ccc(F)cc2)c2ccc(-c3ccc(N(c4ccc(OCC(F)(F)F)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
The InChIKey is LFYPBNOZWLGRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F4N2O/c1-28-5-3-7-37(25-28)45(35-19-13-32(41)14-20-35)33-15-9-30(10-16-33)31-11-17-34(18-12-31)46(38-8-4-6-29(2)26-38)36-21-23-39(24-22-36)47-27-40(42,43)44/h3-26H,27H2,1-2H3.
What are the key properties of N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline?
N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline has a molecular weight of 632.70 g/mol, XLogP of 11.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluoro-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]aniline is sourced from PubChem (CID 23529892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).