5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid

C10H10ClFO4 — CID 171862293

IUPAC5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C(O)C(O)CCl)ccc1F
InChIInChI=1S/C10H10ClFO4/c11-4-8(13)9(14)5-1-2-7(12)6(3-5)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyYGFIWQQBIBNOOV-UHFFFAOYSA-N
MW248.64 g/mol
LogP1.16
Rot. Bonds4

About 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid

5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid (PubChem CID 171862293) has the molecular formula C10H10ClFO4 and a molecular weight of 248.64 g/mol. Its IUPAC name is 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
PubChem CID171862293
Molecular FormulaC10H10ClFO4
Molecular Weight248.64 g/mol
Exact Mass248.03
IUPAC Name5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C(O)C(O)CCl)ccc1F
InChIInChI=1S/C10H10ClFO4/c11-4-8(13)9(14)5-1-2-7(12)6(3-5)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16)
InChIKeyYGFIWQQBIBNOOV-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

5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid (CID 171862293) is 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid is O=C(O)c1cc(C(O)C(O)CCl)ccc1F.
What is the InChIKey of 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
The InChIKey is YGFIWQQBIBNOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO4/c11-4-8(13)9(14)5-1-2-7(12)6(3-5)10(15)16/h1-3,8-9,13-14H,4H2,(H,15,16).
What are the key properties of 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid?
5-(3-chloro-1,2-dihydroxypropyl)-2-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 5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid is sourced from PubChem (CID 171862293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).