2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid

C9H7F3O4 — CID 170823796

IUPAC2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H7F3O4/c10-4-1-3(2-5(11)6(4)12)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16)
InChIKeyNJOBUWYORJFVRH-UHFFFAOYSA-N
MW236.14 g/mol
LogP0.58
Rot. Bonds3

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

2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 170823796) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID170823796
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H7F3O4/c10-4-1-3(2-5(11)6(4)12)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16)
InChIKeyNJOBUWYORJFVRH-UHFFFAOYSA-N
XLogP0.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
3-(3,4-dichloro-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823794
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
3-[4-(cyanomethyl)-3-fluorophenyl]-2,3-dihydroxypropanoic acid
CID 170824371
3-(2-fluoro-4-pyridinyl)-2,3-dihydroxypropanoic acid
CID 170823466
2-hydroxy-2-(3,4,5-trifluorophenyl)acetamide
CID 63076320
2,2-difluoro-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 63075977
3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171868510
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
2-[3-(difluoromethyl)-4,5-difluorophenyl]-2-hydroxyacetic acid
CID 131574789

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (CID 170823796) is 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is O=C(O)C(O)C(O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is NJOBUWYORJFVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c10-4-1-3(2-5(11)6(4)12)7(13)8(14)9(15)16/h1-2,7-8,13-14H,(H,15,16).
What are the key properties of 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 236.14 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 170823796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).