1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one

C12H19F3O2 — CID 116748274

IUPAC1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCCOC1(C(=O)CCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O2/c1-2-17-11(7-4-3-5-8-11)10(16)6-9-12(13,14)15/h2-9H2,1H3
InChIKeyQRAKFECKTQDOEJ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.64
Rot. Bonds5

About 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one

1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one (PubChem CID 116748274) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one
PubChem CID116748274
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCCOC1(C(=O)CCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O2/c1-2-17-11(7-4-3-5-8-11)10(16)6-9-12(13,14)15/h2-9H2,1H3
InChIKeyQRAKFECKTQDOEJ-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one (CID 116748274) is 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one is CCOC1(C(=O)CCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is QRAKFECKTQDOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-17-11(7-4-3-5-8-11)10(16)6-9-12(13,14)15/h2-9H2,1H3.
What are the key properties of 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one?
1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 252.28 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116748274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).