5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one

C11H11BrClFO — CID 146005628

IUPAC5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
SMILESO=C(CCCCBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11BrClFO/c12-6-2-1-3-11(15)8-4-5-10(14)9(13)7-8/h4-5,7H,1-3,6H2
InChIKeyIJGQYWBEFKBDQI-UHFFFAOYSA-N
MW293.56 g/mol
LogP4.23
Rot. Bonds5

About 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one

5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one (PubChem CID 146005628) has the molecular formula C11H11BrClFO and a molecular weight of 293.56 g/mol. Its IUPAC name is 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
PubChem CID146005628
Molecular FormulaC11H11BrClFO
Molecular Weight293.56 g/mol
Exact Mass291.97
IUPAC Name5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
SMILESO=C(CCCCBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11BrClFO/c12-6-2-1-3-11(15)8-4-5-10(14)9(13)7-8/h4-5,7H,1-3,6H2
InChIKeyIJGQYWBEFKBDQI-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
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CID 63093976
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
1-(3-chloro-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473551
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethanone
CID 126971234

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one (CID 146005628) is 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one is O=C(CCCCBr)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one?
The InChIKey is IJGQYWBEFKBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFO/c12-6-2-1-3-11(15)8-4-5-10(14)9(13)7-8/h4-5,7H,1-3,6H2.
What are the key properties of 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one?
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one has a molecular weight of 293.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one is sourced from PubChem (CID 146005628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).