2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile

C10H7ClF3N — CID 72723440

IUPAC2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF3N/c11-9-3-1-7(2-4-9)8(6-15)5-10(12,13)14/h1-4,8H,5H2
InChIKeyUBWMXPZERDWBTH-UHFFFAOYSA-N
MW233.62 g/mol
LogP3.90
Rot. Bonds2

About 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile

2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile (PubChem CID 72723440) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile
PubChem CID72723440
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile
SMILESN#CC(CC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF3N/c11-9-3-1-7(2-4-9)8(6-15)5-10(12,13)14/h1-4,8H,5H2
InChIKeyUBWMXPZERDWBTH-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
CID 125492404
(2R)-2-(3-chlorophenyl)-4,4,4-trifluorobutanenitrile
CID 125483548
1-chloro-4-(3,3,3-trifluoro-1-iodopropyl)benzene
CID 102144336
(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
CID 134956148
2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
CID 12550813
(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
2-(4-chlorophenyl)-3-(3-fluorophenyl)propanenitrile
CID 82140421
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
3-(N-aminoanilino)-2-(4-chlorophenyl)propanenitrile
CID 22487244
(2R)-1,2-bis(4-chlorophenyl)-4,4,4-trifluorobutan-1-one
CID 164684484

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile (CID 72723440) is 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile is N#CC(CC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile?
The InChIKey is UBWMXPZERDWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c11-9-3-1-7(2-4-9)8(6-15)5-10(12,13)14/h1-4,8H,5H2.
What are the key properties of 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile?
2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile has a molecular weight of 233.62 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 72723440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).