2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

C12H12ClF3O4 — CID 134657979

IUPAC2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)cc1CCCCl
InChIInChI=1S/C12H12ClF3O4/c13-5-1-2-7-6-8(20-12(14,15)16)3-4-9(7)10(17)11(18)19/h3-4,6,10,17H,1-2,5H2,(H,18,19)
InChIKeyBYZLDOXQHIPUEW-UHFFFAOYSA-N
MW312.67 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid

2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 134657979) has the molecular formula C12H12ClF3O4 and a molecular weight of 312.67 g/mol. Its IUPAC name is 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID134657979
Molecular FormulaC12H12ClF3O4
Molecular Weight312.67 g/mol
Exact Mass312.04
IUPAC Name2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(OC(F)(F)F)cc1CCCCl
InChIInChI=1S/C12H12ClF3O4/c13-5-1-2-7-6-8(20-12(14,15)16)3-4-9(7)10(17)11(18)19/h3-4,6,10,17H,1-2,5H2,(H,18,19)
InChIKeyBYZLDOXQHIPUEW-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.67
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656362
2-[4-amino-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 118812332
2-[4-bromo-2-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 134656204
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 118813230
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
2-[2-formyl-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170998128
2-[2-(3-chloropropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 118848081
2-hydroxy-2-[4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 134633857

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 134657979) is 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(OC(F)(F)F)cc1CCCCl.
What is the InChIKey of 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is BYZLDOXQHIPUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O4/c13-5-1-2-7-6-8(20-12(14,15)16)3-4-9(7)10(17)11(18)19/h3-4,6,10,17H,1-2,5H2,(H,18,19).
What are the key properties of 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 312.67 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).