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

C12H10F3NO4 — CID 118813848

IUPAC2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1c(OC(F)(F)F)cccc1C(O)C(=O)O
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-5-1-3-8(10(17)11(18)19)7(9)4-2-6-16/h1,3,5,10,17H,2,4H2,(H,18,19)
InChIKeyFGFZEFIPTVLYPQ-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.16
Rot. Bonds5

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

2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 118813848) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID118813848
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#CCCc1c(OC(F)(F)F)cccc1C(O)C(=O)O
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)20-9-5-1-3-8(10(17)11(18)19)7(9)4-2-6-16/h1,3,5,10,17H,2,4H2,(H,18,19)
InChIKeyFGFZEFIPTVLYPQ-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-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-hydroxy-2-[2-iodo-3-(trifluoromethoxy)phenyl]acetic acid
CID 170998296
3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 53434364
2-[2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170837599
3-[2-methyl-3-(trifluoromethoxy)phenyl]propanenitrile
CID 134621531
2-[3-amino-2-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134624036
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]acetonitrile
CID 170838179
2-[5-bromo-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 134656194
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
2-cyano-3-[2-(trifluoromethoxy)phenyl]propanoic acid
CID 53487600
2-[2-amino-5-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 119000084
2-(1-chloro-2-oxopropyl)-6-(trifluoromethoxy)benzonitrile
CID 170837613

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 118813848) is 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is N#CCCc1c(OC(F)(F)F)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is FGFZEFIPTVLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)20-9-5-1-3-8(10(17)11(18)19)7(9)4-2-6-16/h1,3,5,10,17H,2,4H2,(H,18,19).
What are the key properties of 2-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[2-(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-[2-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118813848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).