4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile

C20H20F3N — CID 121256774

IUPAC4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
SMILESCCCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N/c1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-24)13-19(18)20(21,22)23/h5-8,10,12-13H,2-4,9,11H2,1H3
InChIKeyUHPXBIGXPFSEMD-UHFFFAOYSA-N
MW331.38 g/mol
LogP5.70
Rot. Bonds6

About 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile

4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 121256774) has the molecular formula C20H20F3N and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
PubChem CID121256774
Molecular FormulaC20H20F3N
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile
SMILESCCCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N/c1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-24)13-19(18)20(21,22)23/h5-8,10,12-13H,2-4,9,11H2,1H3
InChIKeyUHPXBIGXPFSEMD-UHFFFAOYSA-N
XLogP5.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile (CID 121256774) is 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile is CCCCc1ccc(CCc2ccc(C#N)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is UHPXBIGXPFSEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N/c1-2-3-4-15-5-7-16(8-6-15)9-11-18-12-10-17(14-24)13-19(18)20(21,22)23/h5-8,10,12-13H,2-4,9,11H2,1H3.
What are the key properties of 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile?
4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 121256774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).