1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone

C11H18F3NO2 — CID 86863785

IUPAC1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC1CCCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-9-3-2-5-15(6-4-9)10(16)7-17-8-11(12,13)14/h9H,2-8H2,1H3
InChIKeyKSIJTVTXZNHWHH-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone

1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 86863785) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID86863785
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC1CCCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-9-3-2-5-15(6-4-9)10(16)7-17-8-11(12,13)14/h9H,2-8H2,1H3
InChIKeyKSIJTVTXZNHWHH-UHFFFAOYSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone 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-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone (CID 86863785) is 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone is CC1CCCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is KSIJTVTXZNHWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-9-3-2-5-15(6-4-9)10(16)7-17-8-11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone?
1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 253.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylazepan-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 86863785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).