4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid

C9H9F2NO3 — CID 117308789

IUPAC4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
SMILESNC(CO)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C9H9F2NO3/c10-5-1-4(7(12)3-13)2-6(11)8(5)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyOIKRCERSWXAXOA-UHFFFAOYSA-N
MW217.17 g/mol
LogP0.66
Rot. Bonds3

About 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid

4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid (PubChem CID 117308789) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
PubChem CID117308789
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid
SMILESNC(CO)c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C9H9F2NO3/c10-5-1-4(7(12)3-13)2-6(11)8(5)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyOIKRCERSWXAXOA-UHFFFAOYSA-N
XLogP0.66
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(2S)-2-amino-2-(3,5-difluorophenyl)ethanol
CID 55278901
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
2-amino-2-(3,5-difluoro-4-methoxyphenyl)ethanol
CID 67609119
4-(1-amino-2-hydroxyethyl)-2-fluorophenol
CID 55282986
2-amino-2-(4-amino-3-fluorophenyl)ethanol
CID 55283111
2-amino-2-[3-fluoro-4-(hydroxymethyl)phenyl]ethanol
CID 55273327
2-amino-2-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 67606911
(2R)-2-amino-2-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 66514185
(2R)-2-amino-2-(3-fluoro-4-iodophenyl)ethanol
CID 66515738
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
2-amino-2-(4-chloro-3-fluorophenyl)ethanol;hydrochloride
CID 71757971

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid (CID 117308789) is 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid is NC(CO)c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid?
The InChIKey is OIKRCERSWXAXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-5-1-4(7(12)3-13)2-6(11)8(5)9(14)15/h1-2,7,13H,3,12H2,(H,14,15).
What are the key properties of 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid?
4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid has a molecular weight of 217.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-hydroxyethyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 117308789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).