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

C12H13BrF2O4 — CID 134656570

IUPAC2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(CCCBr)cc1OC(F)F
InChIInChI=1S/C12H13BrF2O4/c13-5-1-2-7-3-4-8(10(16)11(17)18)9(6-7)19-12(14)15/h3-4,6,10,12,16H,1-2,5H2,(H,17,18)
InChIKeyWBXWEIIQYJWXDY-UHFFFAOYSA-N
MW339.13 g/mol
LogP2.73
Rot. Bonds7

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

2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid (PubChem CID 134656570) has the molecular formula C12H13BrF2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
PubChem CID134656570
Molecular FormulaC12H13BrF2O4
Molecular Weight339.13 g/mol
Exact Mass338.00
IUPAC Name2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(CCCBr)cc1OC(F)F
InChIInChI=1S/C12H13BrF2O4/c13-5-1-2-7-3-4-8(10(16)11(17)18)9(6-7)19-12(14)15/h3-4,6,10,12,16H,1-2,5H2,(H,17,18)
InChIKeyWBXWEIIQYJWXDY-UHFFFAOYSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 52.73
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

3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
CID 134656553
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
(2R)-2-[4,5-dichloro-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129360
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-[2-(3-bromopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 118847880
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
CID 118990978

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid (CID 134656570) is 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(CCCBr)cc1OC(F)F.
What is the InChIKey of 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
The InChIKey is WBXWEIIQYJWXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O4/c13-5-1-2-7-3-4-8(10(16)11(17)18)9(6-7)19-12(14)15/h3-4,6,10,12,16H,1-2,5H2,(H,17,18).
What are the key properties of 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid?
2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid has a molecular weight of 339.13 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).