4-butyl-2-(trifluoromethyl)benzonitrile

C12H12F3N — CID 142021145

IUPAC4-butyl-2-(trifluoromethyl)benzonitrile
SMILESCCCCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-2-3-4-9-5-6-10(8-16)11(7-9)12(13,14)15/h5-7H,2-4H2,1H3
InChIKeyFOOOEDUBUXCAQE-UHFFFAOYSA-N
MW227.23 g/mol
LogP3.92
Rot. Bonds3

About 4-butyl-2-(trifluoromethyl)benzonitrile

4-butyl-2-(trifluoromethyl)benzonitrile (PubChem CID 142021145) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-butyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-butyl-2-(trifluoromethyl)benzonitrile
PubChem CID142021145
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name4-butyl-2-(trifluoromethyl)benzonitrile
SMILESCCCCc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-2-3-4-9-5-6-10(8-16)11(7-9)12(13,14)15/h5-7H,2-4H2,1H3
InChIKeyFOOOEDUBUXCAQE-UHFFFAOYSA-N
XLogP3.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
CID 174547380
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-butyl-2-(difluoromethoxy)benzonitrile
CID 162613149
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-butyl-2-(trifluoromethyl)benzonitrile (CID 142021145) is 4-butyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-butyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-butyl-2-(trifluoromethyl)benzonitrile is CCCCc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-butyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is FOOOEDUBUXCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-3-4-9-5-6-10(8-16)11(7-9)12(13,14)15/h5-7H,2-4H2,1H3.
What are the key properties of 4-butyl-2-(trifluoromethyl)benzonitrile?
4-butyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 227.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 142021145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).