(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one

C15H17FO2 — CID 102380825

IUPAC(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
SMILESO=C(c1ccc(F)cc1)[C@@H](O)CC1=CCCCC1
InChIInChI=1S/C15H17FO2/c16-13-8-6-12(7-9-13)15(18)14(17)10-11-4-2-1-3-5-11/h4,6-9,14,17H,1-3,5,10H2/t14-/m0/s1
InChIKeyOWHPKUAMUUUCJS-AWEZNQCLSA-N
MW248.30 g/mol
LogP3.26
Rot. Bonds4

About (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one

(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one (PubChem CID 102380825) has the molecular formula C15H17FO2 and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
PubChem CID102380825
Molecular FormulaC15H17FO2
Molecular Weight248.30 g/mol
Exact Mass248.12
IUPAC Name(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one
SMILESO=C(c1ccc(F)cc1)[C@@H](O)CC1=CCCCC1
InChIInChI=1S/C15H17FO2/c16-13-8-6-12(7-9-13)15(18)14(17)10-11-4-2-1-3-5-11/h4,6-9,14,17H,1-3,5,10H2/t14-/m0/s1
InChIKeyOWHPKUAMUUUCJS-AWEZNQCLSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)-3-(2,5-difluorophenyl)propan-2-ol
CID 116660061
N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24540008
2-(cyclohexen-1-yl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 116659700
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
1-(cyclohexen-1-yl)-2-deuteriopropan-2-ol
CID 12622752
2-(cyclohexen-1-yl)-1-(2,4-difluorophenyl)ethanamine
CID 116661300
(2S)-2-amino-3-(cyclohexen-1-yl)propanoate
CID 153456167
(2R)-1,1,1-trichloro-3-(cyclohexen-1-yl)propan-2-ol
CID 13238455
1-(cyclohexen-1-yl)-3-thiophen-2-ylpropan-2-ol
CID 116660106
1-(4-chlorophenyl)-2-(cyclohexen-1-yl)ethanol
CID 116660033
2-[2-(cyclohexen-1-yl)ethylamino]-1-(4-methylphenyl)propan-1-one
CID 82100138
N-[2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]ethyl]-4-fluorobenzamide
CID 113065900

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one (CID 102380825) is (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one is O=C(c1ccc(F)cc1)[C@@H](O)CC1=CCCCC1.
What is the InChIKey of (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one?
The InChIKey is OWHPKUAMUUUCJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17FO2/c16-13-8-6-12(7-9-13)15(18)14(17)10-11-4-2-1-3-5-11/h4,6-9,14,17H,1-3,5,10H2/t14-/m0/s1.
What are the key properties of (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one?
(2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one has a molecular weight of 248.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclohexen-1-yl)-1-(4-fluorophenyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 102380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).