2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

C12H10F3NO4 — CID 134657969

IUPAC2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-6-8(10(17)11(18)19)4-3-7(9)2-1-5-16/h3-4,6,10,17H,1-2H2,(H,18,19)
InChIKeyFGPLKODZZQSIAA-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 134657969) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID134657969
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1ccc(C(O)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-6-8(10(17)11(18)19)4-3-7(9)2-1-5-16/h3-4,6,10,17H,1-2H2,(H,18,19)
InChIKeyFGPLKODZZQSIAA-UHFFFAOYSA-N
XLogP2.16
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-cyanoethyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 135741022
2-[3-(bromomethyl)-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656278
2-[4-(2-cyanoethyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657237
2-[3-amino-4-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656109
2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 118813848
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
ethyl 4-(2-cyanoethyl)-3-(trifluoromethoxy)benzoate
CID 134643745
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
CID 170999310
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 134657969) is 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is N#CCCc1ccc(C(O)C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is FGPLKODZZQSIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)20-9-6-8(10(17)11(18)19)4-3-7(9)2-1-5-16/h3-4,6,10,17H,1-2H2,(H,18,19).
What are the key properties of 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 289.21 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).