2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile

C21H18F3N — CID 175990601

IUPAC2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile
SMILESCc1cccc(C2=CCC(C(F)(F)F)CC2)c1-c1ccccc1C#N
InChIInChI=1S/C21H18F3N/c1-14-5-4-8-18(15-9-11-17(12-10-15)21(22,23)24)20(14)19-7-3-2-6-16(19)13-25/h2-9,17H,10-12H2,1H3
InChIKeyBQTPVMVWJWPJEO-UHFFFAOYSA-N
MW341.38 g/mol
LogP6.28
Rot. Bonds2

About 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile

2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile (PubChem CID 175990601) has the molecular formula C21H18F3N and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile
PubChem CID175990601
Molecular FormulaC21H18F3N
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile
SMILESCc1cccc(C2=CCC(C(F)(F)F)CC2)c1-c1ccccc1C#N
InChIInChI=1S/C21H18F3N/c1-14-5-4-8-18(15-9-11-17(12-10-15)21(22,23)24)20(14)19-7-3-2-6-16(19)13-25/h2-9,17H,10-12H2,1H3
InChIKeyBQTPVMVWJWPJEO-UHFFFAOYSA-N
XLogP6.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile?
The IUPAC name of 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile (CID 175990601) is 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile is Cc1cccc(C2=CCC(C(F)(F)F)CC2)c1-c1ccccc1C#N.
What is the InChIKey of 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile?
The InChIKey is BQTPVMVWJWPJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N/c1-14-5-4-8-18(15-9-11-17(12-10-15)21(22,23)24)20(14)19-7-3-2-6-16(19)13-25/h2-9,17H,10-12H2,1H3.
What are the key properties of 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile?
2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile has a molecular weight of 341.38 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[4-(trifluoromethyl)cyclohexen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 175990601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).