4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid

C11H10ClF3O4 — CID 171862973

IUPAC4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(10(18)19)3-7(6)11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyFPEQYZTZTDFWKP-UHFFFAOYSA-N
MW298.64 g/mol
LogP2.04
Rot. Bonds4

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

4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 171862973) has the molecular formula C11H10ClF3O4 and a molecular weight of 298.64 g/mol. Its IUPAC name is 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
PubChem CID171862973
Molecular FormulaC11H10ClF3O4
Molecular Weight298.64 g/mol
Exact Mass298.02
IUPAC Name4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(10(18)19)3-7(6)11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyFPEQYZTZTDFWKP-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

4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
CID 171894740
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
3-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861619
1-[3-amino-4-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862521
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid (CID 171862973) is 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(O)C(O)CCl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is FPEQYZTZTDFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O4/c12-4-8(16)9(17)6-2-1-5(10(18)19)3-7(6)11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19).
What are the key properties of 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid?
4-(3-chloro-1,2-dihydroxypropyl)-3-(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 4-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171862973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).