(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one

C13H17ClO — CID 6931819

IUPAC(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyGIHSMBINQBEFLD-JTQLQIEISA-N
MW224.73 g/mol
LogP3.70
Rot. Bonds4

About (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one

(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one (PubChem CID 6931819) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
PubChem CID6931819
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyGIHSMBINQBEFLD-JTQLQIEISA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.70
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-2-chloro-1-[4-(2-methylpropyl)phenyl]ethanone
CID 116863838
2-(aminomethyl)-3-methyl-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 116923387
2-(methylamino)-1-[4-(2-methylpropyl)phenyl]butan-1-one
CID 112512195
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
[4-[(dimethylamino)methyl]phenyl]-[4-(2-methylpropyl)phenyl]methanone
CID 58820967
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
amino 4-(2-methylpropyl)benzoate
CID 163714335
2-(cyclopropylamino)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 112514525
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one (CID 6931819) is (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one is CC(C)Cc1ccc(C(=O)[C@H](C)Cl)cc1.
What is the InChIKey of (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The InChIKey is GIHSMBINQBEFLD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one?
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one has a molecular weight of 224.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one is sourced from PubChem (CID 6931819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).