2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid

C9H5F5O3 — CID 63075977

IUPAC2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H5F5O3/c10-4-1-3(2-5(11)6(4)12)7(15)9(13,14)8(16)17/h1-2,7,15H,(H,16,17)
InChIKeyHVSDGNJCTVPAJB-UHFFFAOYSA-N
MW256.13 g/mol
LogP1.86
Rot. Bonds3

About 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid

2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 63075977) has the molecular formula C9H5F5O3 and a molecular weight of 256.13 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID63075977
Molecular FormulaC9H5F5O3
Molecular Weight256.13 g/mol
Exact Mass256.02
IUPAC Name2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(F)(F)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H5F5O3/c10-4-1-3(2-5(11)6(4)12)7(15)9(13,14)8(16)17/h1-2,7,15H,(H,16,17)
InChIKeyHVSDGNJCTVPAJB-UHFFFAOYSA-N
XLogP1.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
2-hydroxy-2-(3,4,5-trifluorophenyl)acetamide
CID 63076320
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 62397851
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
2-[3-(difluoromethyl)-4,5-difluorophenyl]-2-hydroxyacetic acid
CID 131574789
3-[5-(difluoromethyl)-2,3-difluorophenyl]-2-methylpropanoic acid
CID 117378292
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 115351240

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (CID 63075977) is 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is O=C(O)C(F)(F)C(O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is HVSDGNJCTVPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O3/c10-4-1-3(2-5(11)6(4)12)7(15)9(13,14)8(16)17/h1-2,7,15H,(H,16,17).
What are the key properties of 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 256.13 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 63075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).