3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid

C12H10F4O6 — CID 11709619

IUPAC3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1ccc(C(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C12H10F4O6/c13-11(14,9(19)20)7(17)5-1-2-6(4-3-5)8(18)12(15,16)10(21)22/h1-4,7-8,17-18H,(H,19,20)(H,21,22)
InChIKeyJWZMBYXQQUWQJB-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.19
Rot. Bonds6

About 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid

3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 11709619) has the molecular formula C12H10F4O6 and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID11709619
Molecular FormulaC12H10F4O6
Molecular Weight326.20 g/mol
Exact Mass326.04
IUPAC Name3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
SMILESO=C(O)C(F)(F)C(O)c1ccc(C(O)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C12H10F4O6/c13-11(14,9(19)20)7(17)5-1-2-6(4-3-5)8(18)12(15,16)10(21)22/h1-4,7-8,17-18H,(H,19,20)(H,21,22)
InChIKeyJWZMBYXQQUWQJB-UHFFFAOYSA-N
XLogP1.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic 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

2,2-difluoro-3-hydroxy-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 62397060
2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 63075977
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 134967315
(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropanamide
CID 163265678
2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 62397851
(1R)-2,2,2-trifluoro-1-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]ethanol
CID 129388575
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
3-(2,3-difluorophenyl)-2,2-difluoro-3-hydroxypropanoic acid
CID 63667269
(3R)-2,2-difluoro-3-hydroxy-3-naphthalen-2-yl-1-phenylpropan-1-one
CID 134948100
(3R)-2,2-difluoro-1-(furan-2-yl)-3-hydroxy-3-phenylpropan-1-one
CID 134965729
2,2-difluoro-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 130457174

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid (CID 11709619) is 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid is O=C(O)C(F)(F)C(O)c1ccc(C(O)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is JWZMBYXQQUWQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O6/c13-11(14,9(19)20)7(17)5-1-2-6(4-3-5)8(18)12(15,16)10(21)22/h1-4,7-8,17-18H,(H,19,20)(H,21,22).
What are the key properties of 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid?
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 326.20 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 11709619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).