1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene

C22H16F6 — CID 87917003

IUPAC1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C)c(C(F)(F)F)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F6/c1-13-3-5-17(11-19(13)21(23,24)25)15-7-9-16(10-8-15)18-6-4-14(2)20(12-18)22(26,27)28/h3-12H,1-2H3
InChIKeyVCMDCODAKVGOCS-UHFFFAOYSA-N
MW394.36 g/mol
LogP7.68
Rot. Bonds2

About 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene

1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene (PubChem CID 87917003) has the molecular formula C22H16F6 and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
PubChem CID87917003
Molecular FormulaC22H16F6
Molecular Weight394.36 g/mol
Exact Mass394.12
IUPAC Name1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
SMILESCc1ccc(-c2ccc(-c3ccc(C)c(C(F)(F)F)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C22H16F6/c1-13-3-5-17(11-19(13)21(23,24)25)15-7-9-16(10-8-15)18-6-4-14(2)20(12-18)22(26,27)28/h3-12H,1-2H3
InChIKeyVCMDCODAKVGOCS-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene (CID 87917003) is 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene is Cc1ccc(-c2ccc(-c3ccc(C)c(C(F)(F)F)c3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is VCMDCODAKVGOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6/c1-13-3-5-17(11-19(13)21(23,24)25)15-7-9-16(10-8-15)18-6-4-14(2)20(12-18)22(26,27)28/h3-12H,1-2H3.
What are the key properties of 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene?
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 394.36 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 87917003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).