1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone

C17H23FO2 — CID 107186738

IUPAC1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2(C)C)cc1F
InChIInChI=1S/C17H23FO2/c1-17(2)9-5-4-6-13(17)15(19)11-12-7-8-16(20-3)14(18)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyZVRCKVRZIAMDEM-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.16
Rot. Bonds4

About 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone

1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 107186738) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID107186738
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCCCC2(C)C)cc1F
InChIInChI=1S/C17H23FO2/c1-17(2)9-5-4-6-13(17)15(19)11-12-7-8-16(20-3)14(18)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyZVRCKVRZIAMDEM-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
(2,2-dimethylcyclohexyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 107176350
1-[1-(dimethylamino)cyclopentyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 79067931
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107186821
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
1-(1-ethoxycyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116748238
2-(3-fluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanone
CID 114966156
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 107186738) is 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2CCCCC2(C)C)cc1F.
What is the InChIKey of 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is ZVRCKVRZIAMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-17(2)9-5-4-6-13(17)15(19)11-12-7-8-16(20-3)14(18)10-12/h7-8,10,13H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 278.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 107186738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).