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

C11H10ClF3O5 — CID 171863033

IUPAC3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H10ClF3O5/c12-4-8(16)9(17)5-1-6(10(18)19)3-7(2-5)20-11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyRJVZCRVZOOKGLX-UHFFFAOYSA-N
MW314.64 g/mol
LogP1.92
Rot. Bonds5

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

3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid (PubChem CID 171863033) has the molecular formula C11H10ClF3O5 and a molecular weight of 314.64 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
PubChem CID171863033
Molecular FormulaC11H10ClF3O5
Molecular Weight314.64 g/mol
Exact Mass314.02
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)(F)F)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H10ClF3O5/c12-4-8(16)9(17)5-1-6(10(18)19)3-7(2-5)20-11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19)
InChIKeyRJVZCRVZOOKGLX-UHFFFAOYSA-N
XLogP1.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.64
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid (CID 171863033) is 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid is O=C(O)c1cc(OC(F)(F)F)cc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid?
The InChIKey is RJVZCRVZOOKGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O5/c12-4-8(16)9(17)5-1-6(10(18)19)3-7(2-5)20-11(13,14)15/h1-3,8-9,16-17H,4H2,(H,18,19).
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid?
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid has a molecular weight of 314.64 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 171863033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).