2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid

C12H13BrClFO3 — CID 70457256

IUPAC2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid
SMILESO=C(O)C(Cl)(Br)CCCOCc1ccc(F)cc1
InChIInChI=1S/C12H13BrClFO3/c13-12(14,11(16)17)6-1-7-18-8-9-2-4-10(15)5-3-9/h2-5H,1,6-8H2,(H,16,17)
InChIKeyNVVNBFSWRBTKRU-UHFFFAOYSA-N
MW339.59 g/mol
LogP3.54
Rot. Bonds7

About 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid

2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid (PubChem CID 70457256) has the molecular formula C12H13BrClFO3 and a molecular weight of 339.59 g/mol. Its IUPAC name is 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid.

Molecular Properties

Compound Name2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid
PubChem CID70457256
Molecular FormulaC12H13BrClFO3
Molecular Weight339.59 g/mol
Exact Mass337.97
IUPAC Name2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid
SMILESO=C(O)C(Cl)(Br)CCCOCc1ccc(F)cc1
InChIInChI=1S/C12H13BrClFO3/c13-12(14,11(16)17)6-1-7-18-8-9-2-4-10(15)5-3-9/h2-5H,1,6-8H2,(H,16,17)
InChIKeyNVVNBFSWRBTKRU-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid?
The IUPAC name of 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid (CID 70457256) is 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid.
What is the SMILES notation for 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid?
The canonical SMILES for 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid is O=C(O)C(Cl)(Br)CCCOCc1ccc(F)cc1.
What is the InChIKey of 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid?
The InChIKey is NVVNBFSWRBTKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO3/c13-12(14,11(16)17)6-1-7-18-8-9-2-4-10(15)5-3-9/h2-5H,1,6-8H2,(H,16,17).
What are the key properties of 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid?
2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid has a molecular weight of 339.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-5-[(4-fluorophenyl)methoxy]pentanoic acid is sourced from PubChem (CID 70457256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).