2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene

C41H31F5O — CID 118260647

IUPAC2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1
InChIInChI=1S/C41H31F5O/c1-25-4-8-30(9-5-25)35-18-12-32(20-26(35)2)37-16-6-28(23-39(37)42)22-29-7-17-38(40(43)24-29)33-13-19-36(27(3)21-33)31-10-14-34(15-11-31)47-41(44,45)46/h4-21,23-24H,22H2,1-3H3
InChIKeyZVIROSJFZDPATM-UHFFFAOYSA-N
MW634.69 g/mol
LogP12.05
Rot. Bonds7

About 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene

2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene (PubChem CID 118260647) has the molecular formula C41H31F5O and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
PubChem CID118260647
Molecular FormulaC41H31F5O
Molecular Weight634.69 g/mol
Exact Mass634.23
IUPAC Name2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1
InChIInChI=1S/C41H31F5O/c1-25-4-8-30(9-5-25)35-18-12-32(20-26(35)2)37-16-6-28(23-39(37)42)22-29-7-17-38(40(43)24-29)33-13-19-36(27(3)21-33)31-10-14-34(15-11-31)47-41(44,45)46/h4-21,23-24H,22H2,1-3H3
InChIKeyZVIROSJFZDPATM-UHFFFAOYSA-N
XLogP12.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
ditritiomethane;2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 158262258
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
CID 118260686
1-(4-ethylphenyl)-2-fluoro-4-(2-fluoro-4-methylphenyl)benzene
CID 169027138
2-fluoro-4-[2-(4-iodocyclohexyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]benzene
CID 154527598
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
CID 134602728

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The IUPAC name of 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene (CID 118260647) is 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is Cc1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1.
What is the InChIKey of 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The InChIKey is ZVIROSJFZDPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F5O/c1-25-4-8-30(9-5-25)35-18-12-32(20-26(35)2)37-16-6-28(23-39(37)42)22-29-7-17-38(40(43)24-29)33-13-19-36(27(3)21-33)31-10-14-34(15-11-31)47-41(44,45)46/h4-21,23-24H,22H2,1-3H3.
What are the key properties of 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene has a molecular weight of 634.69 g/mol, XLogP of 12.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is sourced from PubChem (CID 118260647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).