2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid

C11H10ClF3O4 — CID 171862978

IUPAC2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CCl
InChIInChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(11(13,14)15)3-7(6)10(18)19/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyGSSMTZJMPSZZFR-UHFFFAOYSA-N
MW298.64 g/mol
LogP2.04
Rot. Bonds4

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

2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 171862978) has the molecular formula C11H10ClF3O4 and a molecular weight of 298.64 g/mol. Its IUPAC name is 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
PubChem CID171862978
Molecular FormulaC11H10ClF3O4
Molecular Weight298.64 g/mol
Exact Mass298.02
IUPAC Name2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CCl
InChIInChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(11(13,14)15)3-7(6)10(18)19/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyGSSMTZJMPSZZFR-UHFFFAOYSA-N
XLogP2.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 52.04
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

2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
CID 171862973
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
5-(3-chloro-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 171862293
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid (CID 171862978) is 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CCl.
What is the InChIKey of 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is GSSMTZJMPSZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(11(13,14)15)3-7(6)10(18)19/h1-3,8-9,16-17H,4H2,(H,18,19).
What are the key properties of 2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid?
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 298.64 g/mol, XLogP of 2.04, 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)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171862978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).