1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene

C23H21F3 — CID 102111001

IUPAC1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3/c1-14-7-15(2)10-19(9-14)18-5-6-21(22(13-18)23(24,25)26)20-11-16(3)8-17(4)12-20/h5-13H,1-4H3
InChIKeyVVGRJNALBWIZRJ-UHFFFAOYSA-N
MW354.42 g/mol
LogP7.27
Rot. Bonds2

About 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene

1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene (PubChem CID 102111001) has the molecular formula C23H21F3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene
PubChem CID102111001
Molecular FormulaC23H21F3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene
SMILESCc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3/c1-14-7-15(2)10-19(9-14)18-5-6-21(22(13-18)23(24,25)26)20-11-16(3)8-17(4)12-20/h5-13H,1-4H3
InChIKeyVVGRJNALBWIZRJ-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene (CID 102111001) is 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene is Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene?
The InChIKey is VVGRJNALBWIZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3/c1-14-7-15(2)10-19(9-14)18-5-6-21(22(13-18)23(24,25)26)20-11-16(3)8-17(4)12-20/h5-13H,1-4H3.
What are the key properties of 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene?
1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene has a molecular weight of 354.42 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 102111001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).