2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid

C9H5F2NO3 — CID 119024386

IUPAC2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)cc(O)cc1C(F)F
InChIInChI=1S/C9H5F2NO3/c10-8(11)5-1-4(13)2-6(9(14)15)7(5)3-12/h1-2,8,13H,(H,14,15)
InChIKeyHVIJLKQOBUFCMP-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.90
Rot. Bonds2

About 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid

2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid (PubChem CID 119024386) has the molecular formula C9H5F2NO3 and a molecular weight of 213.14 g/mol. Its IUPAC name is 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
PubChem CID119024386
Molecular FormulaC9H5F2NO3
Molecular Weight213.14 g/mol
Exact Mass213.02
IUPAC Name2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
SMILESN#Cc1c(C(=O)O)cc(O)cc1C(F)F
InChIInChI=1S/C9H5F2NO3/c10-8(11)5-1-4(13)2-6(9(14)15)7(5)3-12/h1-2,8,13H,(H,14,15)
InChIKeyHVIJLKQOBUFCMP-UHFFFAOYSA-N
XLogP1.90
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
5-(chloromethyl)-2-cyano-3-(difluoromethyl)benzoic acid
CID 131378793
3-bromo-2-cyano-5-hydroxybenzoic acid
CID 121227769
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306
2-(bromomethyl)-3-cyano-6-(difluoromethyl)pyridine-4-carboxylic acid
CID 130078991
2-acetyl-6-(difluoromethyl)-4-ethoxybenzonitrile
CID 171030907
2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
CID 119011253
2-(chloromethyl)-5-cyano-4-(difluoromethyl)benzoic acid
CID 131378683
2-[2-cyano-3-(difluoromethyl)-5-formylphenyl]acetic acid
CID 119014341
2-cyano-3-(difluoromethoxy)-5-iodobenzoic acid
CID 119008884

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid?
The IUPAC name of 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid (CID 119024386) is 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid?
The canonical SMILES for 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid is N#Cc1c(C(=O)O)cc(O)cc1C(F)F.
What is the InChIKey of 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid?
The InChIKey is HVIJLKQOBUFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO3/c10-8(11)5-1-4(13)2-6(9(14)15)7(5)3-12/h1-2,8,13H,(H,14,15).
What are the key properties of 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid?
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid has a molecular weight of 213.14 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid is sourced from PubChem (CID 119024386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).