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

C12H12ClF3O4 — CID 171894740

IUPAC4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCCl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O4/c13-4-3-9(17)10(18)7-2-1-6(11(19)20)5-8(7)12(14,15)16/h1-2,5,9-10,17-18H,3-4H2,(H,19,20)
InChIKeyUBPREGJJDFXXGY-UHFFFAOYSA-N
MW312.67 g/mol
LogP2.43
Rot. Bonds5

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

4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 171894740) has the molecular formula C12H12ClF3O4 and a molecular weight of 312.67 g/mol. Its IUPAC name is 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
PubChem CID171894740
Molecular FormulaC12H12ClF3O4
Molecular Weight312.67 g/mol
Exact Mass312.04
IUPAC Name4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C(O)CCCl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3O4/c13-4-3-9(17)10(18)7-2-1-6(11(19)20)5-8(7)12(14,15)16/h1-2,5,9-10,17-18H,3-4H2,(H,19,20)
InChIKeyUBPREGJJDFXXGY-UHFFFAOYSA-N
XLogP2.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 52.43
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-(3-chloro-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzoic acid
CID 171862973
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-(1-bromoethyl)-3-(trifluoromethyl)benzoic acid
CID 174517162
4-(4-chloro-1,2-dihydroxybutyl)-3,5-difluorobenzoic acid
CID 171894378
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
2-(4-chloro-1,2-dihydroxybutyl)-5-(trifluoromethyl)benzaldehyde
CID 171894666
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid (CID 171894740) is 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(O)C(O)CCCl)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is UBPREGJJDFXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O4/c13-4-3-9(17)10(18)7-2-1-6(11(19)20)5-8(7)12(14,15)16/h1-2,5,9-10,17-18H,3-4H2,(H,19,20).
What are the key properties of 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid?
4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 312.67 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,2-dihydroxybutyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171894740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).