1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one

C13H16BrClO — CID 67753942

IUPAC1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one
SMILESCC(Br)Cc1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C13H16BrClO/c1-10(14)8-11-2-4-12(5-3-11)9-13(16)6-7-15/h2-5,10H,6-9H2,1H3
InChIKeyZCGHJCZOPXDMNZ-UHFFFAOYSA-N
MW303.63 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one

1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one (PubChem CID 67753942) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one.

Molecular Properties

Compound Name1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one
PubChem CID67753942
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one
SMILESCC(Br)Cc1ccc(CC(=O)CCCl)cc1
InChIInChI=1S/C13H16BrClO/c1-10(14)8-11-2-4-12(5-3-11)9-13(16)6-7-15/h2-5,10H,6-9H2,1H3
InChIKeyZCGHJCZOPXDMNZ-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 53.75
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

4-chloro-1-(4-methylphenyl)butan-2-one
CID 57318013
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 165349245
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
6-amino-1-(4-bromophenyl)heptan-2-one
CID 116610163
5-amino-1-(4-hydroxyphenyl)hexan-2-one
CID 116571734
3-chloro-N-[2-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 115162612
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
1-(4-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one?
The IUPAC name of 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one (CID 67753942) is 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one.
What is the SMILES notation for 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one?
The canonical SMILES for 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one is CC(Br)Cc1ccc(CC(=O)CCCl)cc1.
What is the InChIKey of 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one?
The InChIKey is ZCGHJCZOPXDMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-10(14)8-11-2-4-12(5-3-11)9-13(16)6-7-15/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one?
1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one has a molecular weight of 303.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromopropyl)phenyl]-4-chlorobutan-2-one is sourced from PubChem (CID 67753942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).