2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

C16H20ClFO2 — CID 116749639

IUPAC2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2c(F)cccc2Cl)CCCC(C)C1
InChIInChI=1S/C16H20ClFO2/c1-11-5-4-8-16(10-11,20-2)15(19)9-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3
InChIKeyOMIJNTIOLXPVND-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.19
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (PubChem CID 116749639) has the molecular formula C16H20ClFO2 and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
PubChem CID116749639
Molecular FormulaC16H20ClFO2
Molecular Weight298.78 g/mol
Exact Mass298.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2c(F)cccc2Cl)CCCC(C)C1
InChIInChI=1S/C16H20ClFO2/c1-11-5-4-8-16(10-11,20-2)15(19)9-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3
InChIKeyOMIJNTIOLXPVND-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749946
2-(5-chlorothiophen-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749729
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749703
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062570
2-(2-chlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749891
2-(3-chloro-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 102857313
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749606
2-(5-bromo-2-methoxyphenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749707
2-(2,4-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749944
2-(2,3-dichlorophenyl)-1-(1-methoxycyclohexyl)ethanone
CID 107308035
2-cyclobutyl-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749721

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone (CID 116749639) is 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is COC1(C(=O)Cc2c(F)cccc2Cl)CCCC(C)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
The InChIKey is OMIJNTIOLXPVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO2/c1-11-5-4-8-16(10-11,20-2)15(19)9-12-13(17)6-3-7-14(12)18/h3,6-7,11H,4-5,8-10H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone has a molecular weight of 298.78 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(1-methoxy-3-methylcyclohexyl)ethanone is sourced from PubChem (CID 116749639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).