1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone

C20H27FO2 — CID 123454134

IUPAC1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(C2CC2)c(OCC2CCCC(C)(C)C2)cc1F
InChIInChI=1S/C20H27FO2/c1-13(22)16-9-17(15-6-7-15)19(10-18(16)21)23-12-14-5-4-8-20(2,3)11-14/h9-10,14-15H,4-8,11-12H2,1-3H3
InChIKeyDDUNXDBLMHGSGB-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.50
Rot. Bonds5

About 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone

1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone (PubChem CID 123454134) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
PubChem CID123454134
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(C2CC2)c(OCC2CCCC(C)(C)C2)cc1F
InChIInChI=1S/C20H27FO2/c1-13(22)16-9-17(15-6-7-15)19(10-18(16)21)23-12-14-5-4-8-20(2,3)11-14/h9-10,14-15H,4-8,11-12H2,1-3H3
InChIKeyDDUNXDBLMHGSGB-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone (CID 123454134) is 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone is CC(=O)c1cc(C2CC2)c(OCC2CCCC(C)(C)C2)cc1F.
What is the InChIKey of 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone?
The InChIKey is DDUNXDBLMHGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO2/c1-13(22)16-9-17(15-6-7-15)19(10-18(16)21)23-12-14-5-4-8-20(2,3)11-14/h9-10,14-15H,4-8,11-12H2,1-3H3.
What are the key properties of 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone?
1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone has a molecular weight of 318.43 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 123454134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).