1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one

C13H21F3O2 — CID 116749331

IUPAC1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCCOC1(C(=O)CCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C13H21F3O2/c1-3-18-12(7-4-10(2)5-8-12)11(17)6-9-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyQDYUFBYTLHBVRZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.88
Rot. Bonds5

About 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one

1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one (PubChem CID 116749331) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
PubChem CID116749331
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCCOC1(C(=O)CCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C13H21F3O2/c1-3-18-12(7-4-10(2)5-8-12)11(17)6-9-13(14,15)16/h10H,3-9H2,1-2H3
InChIKeyQDYUFBYTLHBVRZ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one (CID 116749331) is 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one is CCOC1(C(=O)CCC(F)(F)F)CCC(C)CC1.
What is the InChIKey of 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is QDYUFBYTLHBVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-3-18-12(7-4-10(2)5-8-12)11(17)6-9-13(14,15)16/h10H,3-9H2,1-2H3.
What are the key properties of 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 266.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxy-4-methylcyclohexyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116749331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).