2-(2-chloroethyl)-1-phenylhexan-1-one

C14H19ClO — CID 154318606

IUPAC2-(2-chloroethyl)-1-phenylhexan-1-one
SMILESCCCCC(CCCl)C(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3
InChIKeyPQLRKQOYAVYGCA-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.30
Rot. Bonds7

About 2-(2-chloroethyl)-1-phenylhexan-1-one

2-(2-chloroethyl)-1-phenylhexan-1-one (PubChem CID 154318606) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-phenylhexan-1-one
PubChem CID154318606
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name2-(2-chloroethyl)-1-phenylhexan-1-one
SMILESCCCCC(CCCl)C(=O)c1ccccc1
InChIInChI=1S/C14H19ClO/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3
InChIKeyPQLRKQOYAVYGCA-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-1-phenylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pentyl-1-phenylheptan-1-one
CID 67882345
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-fluoro-1-phenylhexan-1-one
CID 165359070
2-[tert-butyl(dimethyl)silyl]-1-phenylhexan-1-one
CID 101122163
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
3-chloro-1-phenylheptan-1-one
CID 11775823
2-butoxy-2-(4-chlorobutoxy)-1-phenylethanone
CID 54147806
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
(2S)-2-[methyl-(2-oxo-1,2-diphenylethyl)amino]hexanoic acid
CID 175760029
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-phenylhexan-1-one?
The IUPAC name of 2-(2-chloroethyl)-1-phenylhexan-1-one (CID 154318606) is 2-(2-chloroethyl)-1-phenylhexan-1-one.
What is the SMILES notation for 2-(2-chloroethyl)-1-phenylhexan-1-one?
The canonical SMILES for 2-(2-chloroethyl)-1-phenylhexan-1-one is CCCCC(CCCl)C(=O)c1ccccc1.
What is the InChIKey of 2-(2-chloroethyl)-1-phenylhexan-1-one?
The InChIKey is PQLRKQOYAVYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-2-3-7-13(10-11-15)14(16)12-8-5-4-6-9-12/h4-6,8-9,13H,2-3,7,10-11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-phenylhexan-1-one?
2-(2-chloroethyl)-1-phenylhexan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-phenylhexan-1-one is sourced from PubChem (CID 154318606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).