3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate

C11H5Cl2F3NO2- — CID 131741388

IUPAC3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate
SMILESN#CC(CC(=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H6Cl2F3NO2/c12-7-1-6(2-8(13)3-7)10(5-17,4-9(18)19)11(14,15)16/h1-3H,4H2,(H,18,19)/p-1
InChIKeyLTGRGWZJZVMPTH-UHFFFAOYSA-M
MW311.07 g/mol
LogP2.46
Rot. Bonds3

About 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate

3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate (PubChem CID 131741388) has the molecular formula C11H5Cl2F3NO2- and a molecular weight of 311.07 g/mol. Its IUPAC name is 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate
PubChem CID131741388
Molecular FormulaC11H5Cl2F3NO2-
Molecular Weight311.07 g/mol
Exact Mass309.97
IUPAC Name3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate
SMILESN#CC(CC(=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C11H6Cl2F3NO2/c12-7-1-6(2-8(13)3-7)10(5-17,4-9(18)19)11(14,15)16/h1-3H,4H2,(H,18,19)/p-1
InChIKeyLTGRGWZJZVMPTH-UHFFFAOYSA-M
XLogP2.46
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-dichlorophenyl)-4-oxo-4-pyrrol-1-yl-2-(trifluoromethyl)butanenitrile
CID 89488115
(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
CID 90342785
5-(3,5-dichlorophenyl)-5-(trifluoromethyl)hept-6-ynoic acid
CID 90342672
(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
CID 102346250
(2R)-2-(4-bromophenyl)-4-oxo-4-phenyl-2-(trifluoromethyl)butanenitrile
CID 135070690
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoropent-4-en-2-ol
CID 118988141
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 164702634
2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
CID 146447979
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
CID 89415630
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyano-2-methylbutanamide
CID 116699929

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate?
The IUPAC name of 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate (CID 131741388) is 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate is N#CC(CC(=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate?
The InChIKey is LTGRGWZJZVMPTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6Cl2F3NO2/c12-7-1-6(2-8(13)3-7)10(5-17,4-9(18)19)11(14,15)16/h1-3H,4H2,(H,18,19)/p-1.
What are the key properties of 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate?
3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate has a molecular weight of 311.07 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(3,5-dichlorophenyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 131741388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).