2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid

C10H10ClFO4 — CID 171862314

IUPAC2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1C(O)C(O)CCl
InChIInChI=1S/C10H10ClFO4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeySJJDUWVVTFEREU-UHFFFAOYSA-N
MW248.64 g/mol
LogP1.16
Rot. Bonds4

About 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid

2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid (PubChem CID 171862314) has the molecular formula C10H10ClFO4 and a molecular weight of 248.64 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
PubChem CID171862314
Molecular FormulaC10H10ClFO4
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1C(O)C(O)CCl
InChIInChI=1S/C10H10ClFO4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeySJJDUWVVTFEREU-UHFFFAOYSA-N
XLogP1.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.64
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
3-chloro-1-(2-chloro-4-fluorophenyl)propane-1,2-diol
CID 171861599
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-fluorobenzoic acid
CID 171864337
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
4-(2-ethoxycarbonyl-5-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878533
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid (CID 171862314) is 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1C(O)C(O)CCl.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid?
The InChIKey is SJJDUWVVTFEREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4/c11-4-8(13)9(14)7-3-5(12)1-2-6(7)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16).
What are the key properties of 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid?
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid has a molecular weight of 248.64 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid is sourced from PubChem (CID 171862314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).