4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile

C11H9ClF3N — CID 66618713

IUPAC4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N/c12-6-5-8(7-16)9-3-1-2-4-10(9)11(13,14)15/h1-4,8H,5-6H2
InChIKeyNPDNTAKDJFBHIY-UHFFFAOYSA-N
MW247.65 g/mol
LogP3.94
Rot. Bonds3

About 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile

4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 66618713) has the molecular formula C11H9ClF3N and a molecular weight of 247.65 g/mol. Its IUPAC name is 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
PubChem CID66618713
Molecular FormulaC11H9ClF3N
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC Name4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H9ClF3N/c12-6-5-8(7-16)9-3-1-2-4-10(9)11(13,14)15/h1-4,8H,5-6H2
InChIKeyNPDNTAKDJFBHIY-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pentanenitrile
CID 129395445
1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene
CID 90703757
1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
CID 146368302
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438
3-[1-[2-(trifluoromethyl)phenyl]ethylamino]pentanenitrile
CID 62647462
(1R)-3-amino-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 96951616
3-fluoro-3-[2-(trifluoromethyl)phenyl]propanal
CID 105475142
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile (CID 66618713) is 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile is N#CC(CCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is NPDNTAKDJFBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N/c12-6-5-8(7-16)9-3-1-2-4-10(9)11(13,14)15/h1-4,8H,5-6H2.
What are the key properties of 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile?
4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 247.65 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 66618713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).