2-bromo-1-(4-chlorophenyl)pentan-3-one

C11H12BrClO — CID 62396030

IUPAC2-bromo-1-(4-chlorophenyl)pentan-3-one
SMILESCCC(=O)C(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12BrClO/c1-2-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyKYHDHJRCPCWCBC-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.63
Rot. Bonds4

About 2-bromo-1-(4-chlorophenyl)pentan-3-one

2-bromo-1-(4-chlorophenyl)pentan-3-one (PubChem CID 62396030) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorophenyl)pentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-chlorophenyl)pentan-3-one
PubChem CID62396030
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name2-bromo-1-(4-chlorophenyl)pentan-3-one
SMILESCCC(=O)C(Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H12BrClO/c1-2-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3
InChIKeyKYHDHJRCPCWCBC-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
2-bromo-1-(4-butylphenyl)pentan-3-one
CID 55071733
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
3-(bromomethyl)-4-(4-chlorophenyl)butan-2-one
CID 101123334
1-(4-chlorophenyl)butan-2-one
CID 39237509
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169
1-(2-bromo-3-methylpentyl)-4-chlorobenzene
CID 63543295
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chlorophenyl)pentan-3-one?
The IUPAC name of 2-bromo-1-(4-chlorophenyl)pentan-3-one (CID 62396030) is 2-bromo-1-(4-chlorophenyl)pentan-3-one.
What is the SMILES notation for 2-bromo-1-(4-chlorophenyl)pentan-3-one?
The canonical SMILES for 2-bromo-1-(4-chlorophenyl)pentan-3-one is CCC(=O)C(Br)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-1-(4-chlorophenyl)pentan-3-one?
The InChIKey is KYHDHJRCPCWCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-2-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3.
What are the key properties of 2-bromo-1-(4-chlorophenyl)pentan-3-one?
2-bromo-1-(4-chlorophenyl)pentan-3-one has a molecular weight of 275.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorophenyl)pentan-3-one is sourced from PubChem (CID 62396030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).