2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone

C14H17ClO — CID 164769658

IUPAC2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone
SMILESO=C(CCl)[C@H]1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H17ClO/c15-10-14(16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1
InChIKeyAYRSXFAUYWDNML-OLZOCXBDSA-N
MW236.74 g/mol
LogP3.77
Rot. Bonds3

About 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone

2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone (PubChem CID 164769658) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone
PubChem CID164769658
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone
SMILESO=C(CCl)[C@H]1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H17ClO/c15-10-14(16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1
InChIKeyAYRSXFAUYWDNML-OLZOCXBDSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 53.77
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-(chloroamino)-1-(3-phenylcyclobutyl)ethanone
CID 58053236
cis-(1R,3S)-N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 159352897
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
trans-(1R,3R)-3-phenylcycloheptan-1-ol
CID 95376716
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
(1S)-3-phenylcyclohexane-1-carbaldehyde
CID 57073826
[3-(bromomethyl)cyclohexyl]benzene
CID 174846127
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
[(1S,3R)-3-phenylcyclopentyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
CID 161457507

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone?
The IUPAC name of 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone (CID 164769658) is 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone is O=C(CCl)[C@H]1CCC[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone?
The InChIKey is AYRSXFAUYWDNML-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17ClO/c15-10-14(16)13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2/t12-,13+/m1/s1.
What are the key properties of 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone?
2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone has a molecular weight of 236.74 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S,3R)-3-phenylcyclohexyl]ethanone is sourced from PubChem (CID 164769658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).