2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile

C18H16F3N — CID 58873357

IUPAC2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C18H16F3N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15(18(19,20)21)9-6-13(16)11-22/h4-10H,1-3H3
InChIKeyPBJVUISWZSGQGJ-UHFFFAOYSA-N
MW303.33 g/mol
LogP5.54
Rot. Bonds1

About 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile

2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile (PubChem CID 58873357) has the molecular formula C18H16F3N and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
PubChem CID58873357
Molecular FormulaC18H16F3N
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C18H16F3N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15(18(19,20)21)9-6-13(16)11-22/h4-10H,1-3H3
InChIKeyPBJVUISWZSGQGJ-UHFFFAOYSA-N
XLogP5.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647
2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile
CID 172989644
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
6-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897909
2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492
4-methyl-2-(4-phosphorosophenyl)benzonitrile
CID 157224244

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile (CID 58873357) is 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile is CC(C)(C)c1ccc(-c2cc(C(F)(F)F)ccc2C#N)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is PBJVUISWZSGQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N/c1-17(2,3)14-7-4-12(5-8-14)16-10-15(18(19,20)21)9-6-13(16)11-22/h4-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile?
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 303.33 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58873357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).