2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

C10H6F3NO4 — CID 135740671

IUPAC2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)18-7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8,15H,(H,16,17)
InChIKeyZIJNPDXTWKKXFD-UHFFFAOYSA-N
MW261.15 g/mol
LogP1.57
Rot. Bonds3

About 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 135740671) has the molecular formula C10H6F3NO4 and a molecular weight of 261.15 g/mol. Its IUPAC name is 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID135740671
Molecular FormulaC10H6F3NO4
Molecular Weight261.15 g/mol
Exact Mass261.02
IUPAC Name2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESN#Cc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1
InChIInChI=1S/C10H6F3NO4/c11-10(12,13)18-7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8,15H,(H,16,17)
InChIKeyZIJNPDXTWKKXFD-UHFFFAOYSA-N
XLogP1.57
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
2-hydroxy-2-[3-(3-oxopropyl)-5-(trifluoromethoxy)phenyl]acetic acid
CID 135741040
2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetic acid
CID 103566207
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-[3-(3-bromopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656556
2-[3-(3-chloro-2-oxopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656617
2-[4-(2-cyanoethyl)-3-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657969
2-[3-amino-2-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134655883

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 135740671) is 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is N#Cc1cc(OC(F)(F)F)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is ZIJNPDXTWKKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4/c11-10(12,13)18-7-2-5(4-14)1-6(3-7)8(15)9(16)17/h1-3,8,15H,(H,16,17).
What are the key properties of 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 261.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).