2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone

C17H22F2O2 — CID 105405541

IUPAC2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cc(F)cc(F)c2)CCCC(C)C1
InChIInChI=1S/C17H22F2O2/c1-3-21-17(6-4-5-12(2)11-17)16(20)9-13-7-14(18)10-15(19)8-13/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyTWVAIIHORXTMMY-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.06
Rot. Bonds5

About 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone

2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone (PubChem CID 105405541) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
PubChem CID105405541
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cc(F)cc(F)c2)CCCC(C)C1
InChIInChI=1S/C17H22F2O2/c1-3-21-17(6-4-5-12(2)11-17)16(20)9-13-7-14(18)10-15(19)8-13/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyTWVAIIHORXTMMY-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The IUPAC name of 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone (CID 105405541) is 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone is CCOC1(C(=O)Cc2cc(F)cc(F)c2)CCCC(C)C1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
The InChIKey is TWVAIIHORXTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-3-21-17(6-4-5-12(2)11-17)16(20)9-13-7-14(18)10-15(19)8-13/h7-8,10,12H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone?
2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone has a molecular weight of 296.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone is sourced from PubChem (CID 105405541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).