2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid

C11H8F3NO3 — CID 53487600

IUPAC2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESN#CC(Cc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)18-9-4-2-1-3-7(9)5-8(6-15)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyYFZYYMLVLJOGLO-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.35
Rot. Bonds4

About 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid

2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 53487600) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID53487600
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
SMILESN#CC(Cc1ccccc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)18-9-4-2-1-3-7(9)5-8(6-15)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyYFZYYMLVLJOGLO-UHFFFAOYSA-N
XLogP2.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-cyano-3-(2-fluorophenyl)propanoic acid
CID 27282051
4-amino-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 62961689
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
4-methyl-2-(methylamino)-1-[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 90920038
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
1-(3-chloro-2-methylpropyl)-2-(trifluoromethoxy)benzene
CID 64664413
N-methyl-2-[[2-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60702927
ethyl 2-cyano-3-[2-(trifluoromethyl)phenyl]propanoate
CID 82350243
4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
CID 63309225

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid (CID 53487600) is 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid is N#CC(Cc1ccccc1OC(F)(F)F)C(=O)O.
What is the InChIKey of 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is YFZYYMLVLJOGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)18-9-4-2-1-3-7(9)5-8(6-15)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid?
2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 259.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 53487600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).