2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C9H14F3NO2 — CID 107406145

IUPAC2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-8(15)3-2-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3
InChIKeyHFLUREBFMUCMKE-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.31
Rot. Bonds

About 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107406145) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107406145
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-8(15)3-2-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3
InChIKeyHFLUREBFMUCMKE-UHFFFAOYSA-N
XLogP1.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 126972962
2-(ethylamino)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 107404378
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
1-(4-hydroxy-4-methylazepan-1-yl)-2-sulfanylpropan-1-one
CID 107408928
1-(4-hydroxy-4-methylazepan-1-yl)-2,3-dimethylbutan-1-one
CID 107406135
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 107405797
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,2-trifluoroethanone
CID 107300809
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
2-tert-butylsulfanyl-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406310
2-amino-2-ethyl-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 81103514
1-(4-hydroxy-4-methylazepan-1-yl)-2-methoxypropan-1-one
CID 107406143

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107406145) is 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is HFLUREBFMUCMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-8(15)3-2-5-13(6-4-8)7(14)9(10,11)12/h15H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 225.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107406145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).