2-chloro-1-(3-propan-2-ylphenyl)propan-1-one

C12H15ClO — CID 131009235

IUPAC2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H15ClO/c1-8(2)10-5-4-6-11(7-10)12(14)9(3)13/h4-9H,1-3H3
InChIKeyWAFMKRNKDWFAIN-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.62
Rot. Bonds3

About 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one

2-chloro-1-(3-propan-2-ylphenyl)propan-1-one (PubChem CID 131009235) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
PubChem CID131009235
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1cccc(C(C)C)c1
InChIInChI=1S/C12H15ClO/c1-8(2)10-5-4-6-11(7-10)12(14)9(3)13/h4-9H,1-3H3
InChIKeyWAFMKRNKDWFAIN-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.62
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-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
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(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
(2R)-2-chloro-1-naphthalen-2-ylpropan-1-one
CID 93494503
2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282239
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
3-(difluoromethyl)benzoyl chloride
CID 58552883
N-methylsulfonyl-3-propan-2-ylbenzamide
CID 59434803
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
N-methyl-1-(3-propan-2-ylphenyl)ethanimine
CID 59110491

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one (CID 131009235) is 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one is CC(Cl)C(=O)c1cccc(C(C)C)c1.
What is the InChIKey of 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one?
The InChIKey is WAFMKRNKDWFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-8(2)10-5-4-6-11(7-10)12(14)9(3)13/h4-9H,1-3H3.
What are the key properties of 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one?
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one has a molecular weight of 210.70 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 131009235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).