1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate

C16H17F4NO2 — CID 146368302

IUPAC1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
SMILESCCCC(F)OC(=O)CCC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F4NO2/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)16(18,19)20/h3-4,6-7,11,14H,2,5,8-9H2,1H3
InChIKeyNUJJATDFZLKZKV-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.73
Rot. Bonds7

About 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate

1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate (PubChem CID 146368302) has the molecular formula C16H17F4NO2 and a molecular weight of 331.31 g/mol. Its IUPAC name is 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
PubChem CID146368302
Molecular FormulaC16H17F4NO2
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate
SMILESCCCC(F)OC(=O)CCC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F4NO2/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)16(18,19)20/h3-4,6-7,11,14H,2,5,8-9H2,1H3
InChIKeyNUJJATDFZLKZKV-UHFFFAOYSA-N
XLogP4.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
CID 66618713
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
1-fluorobutyl 5-amino-4-[2-(trifluoromethoxy)phenyl]pentanoate
CID 146368383
1-fluorobutyl 5-amino-4-(2-fluorophenyl)pentanoate
CID 146368450
ethyl 2-(1-cyanobutyl)benzoate
CID 54590779
1-fluorobutyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 146368484
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
1-fluorobutyl 6-amino-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368436
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
1-fluorobutyl 4-amino-3-(2-chlorophenyl)-3-methylbutanoate
CID 146368493
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate (CID 146368302) is 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate is CCCC(F)OC(=O)CCC(C#N)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate?
The InChIKey is NUJJATDFZLKZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO2/c1-2-5-14(17)23-15(22)9-8-11(10-21)12-6-3-4-7-13(12)16(18,19)20/h3-4,6-7,11,14H,2,5,8-9H2,1H3.
What are the key properties of 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate?
1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate has a molecular weight of 331.31 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-cyano-4-[2-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 146368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).