2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone

C16H21FO2 — CID 116749228

IUPAC2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2cccc(F)c2)CCC(C)CC1
InChIInChI=1S/C16H21FO2/c1-12-6-8-16(19-2,9-7-12)15(18)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyRQKJVCYXBZELJR-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.53
Rot. Bonds4

About 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone

2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone (PubChem CID 116749228) has the molecular formula C16H21FO2 and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
PubChem CID116749228
Molecular FormulaC16H21FO2
Molecular Weight264.34 g/mol
Exact Mass264.15
IUPAC Name2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2cccc(F)c2)CCC(C)CC1
InChIInChI=1S/C16H21FO2/c1-12-6-8-16(19-2,9-7-12)15(18)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyRQKJVCYXBZELJR-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824
2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
2-(5-fluoro-2-methylphenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 105373389
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
2-(3-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 78786047
1-(1-methoxycyclopentyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 104610106
2-(3-bromo-5-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750349
2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
1-(2-amino-1-methylcyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116607121
2-(4-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706780

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone (CID 116749228) is 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone is COC1(C(=O)Cc2cccc(F)c2)CCC(C)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
The InChIKey is RQKJVCYXBZELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2/c1-12-6-8-16(19-2,9-7-12)15(18)11-13-4-3-5-14(17)10-13/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone?
2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone has a molecular weight of 264.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).