1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one

C13H15BrClFO2 — CID 135222321

IUPAC1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one
SMILESO=C(CBr)CCCCOCc1ccc(Cl)cc1F
InChIInChI=1S/C13H15BrClFO2/c14-8-12(17)3-1-2-6-18-9-10-4-5-11(15)7-13(10)16/h4-5,7H,1-3,6,8-9H2
InChIKeyJEVNTKCSYMTWSL-UHFFFAOYSA-N
MW337.62 g/mol
LogP4.13
Rot. Bonds8

About 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one

1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one (PubChem CID 135222321) has the molecular formula C13H15BrClFO2 and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one.

Molecular Properties

Compound Name1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one
PubChem CID135222321
Molecular FormulaC13H15BrClFO2
Molecular Weight337.62 g/mol
Exact Mass335.99
IUPAC Name1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one
SMILESO=C(CBr)CCCCOCc1ccc(Cl)cc1F
InChIInChI=1S/C13H15BrClFO2/c14-8-12(17)3-1-2-6-18-9-10-4-5-11(15)7-13(10)16/h4-5,7H,1-3,6,8-9H2
InChIKeyJEVNTKCSYMTWSL-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 54.13
H-Bond Donors ≤ 50
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one?
The IUPAC name of 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one (CID 135222321) is 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one.
What is the SMILES notation for 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one?
The canonical SMILES for 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one is O=C(CBr)CCCCOCc1ccc(Cl)cc1F.
What is the InChIKey of 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one?
The InChIKey is JEVNTKCSYMTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFO2/c14-8-12(17)3-1-2-6-18-9-10-4-5-11(15)7-13(10)16/h4-5,7H,1-3,6,8-9H2.
What are the key properties of 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one?
1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one has a molecular weight of 337.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-[(4-chloro-2-fluorophenyl)methoxy]hexan-2-one is sourced from PubChem (CID 135222321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).