2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid

C12H13BrF2O3 — CID 135740762

IUPAC2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(C(F)F)c(CCCBr)c1
InChIInChI=1S/C12H13BrF2O3/c13-5-1-2-7-6-8(10(16)12(17)18)3-4-9(7)11(14)15/h3-4,6,10-11,16H,1-2,5H2,(H,17,18)
InChIKeyGPJGOGWFABBFQA-UHFFFAOYSA-N
MW323.13 g/mol
LogP3.07
Rot. Bonds6

About 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135740762) has the molecular formula C12H13BrF2O3 and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID135740762
Molecular FormulaC12H13BrF2O3
Molecular Weight323.13 g/mol
Exact Mass322.00
IUPAC Name2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(C(F)F)c(CCCBr)c1
InChIInChI=1S/C12H13BrF2O3/c13-5-1-2-7-6-8(10(16)12(17)18)3-4-9(7)11(14)15/h3-4,6,10-11,16H,1-2,5H2,(H,17,18)
InChIKeyGPJGOGWFABBFQA-UHFFFAOYSA-N
XLogP3.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-[4-(difluoromethyl)-3-fluorophenyl]-2-hydroxyacetic acid
CID 117313687
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid (CID 135740762) is 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(C(F)F)c(CCCBr)c1.
What is the InChIKey of 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is GPJGOGWFABBFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O3/c13-5-1-2-7-6-8(10(16)12(17)18)3-4-9(7)11(14)15/h3-4,6,10-11,16H,1-2,5H2,(H,17,18).
What are the key properties of 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 323.13 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).