1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one

C9H14F3NO2 — CID 10727891

IUPAC1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one
SMILESCN1CCCCC(C(O)C(F)(F)F)C1=O
InChIInChI=1S/C9H14F3NO2/c1-13-5-3-2-4-6(8(13)15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyYEJYQIVGEVUYFA-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.17
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one

1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one (PubChem CID 10727891) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one
PubChem CID10727891
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one
SMILESCN1CCCCC(C(O)C(F)(F)F)C1=O
InChIInChI=1S/C9H14F3NO2/c1-13-5-3-2-4-6(8(13)15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3
InChIKeyYEJYQIVGEVUYFA-UHFFFAOYSA-N
XLogP1.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one (CID 10727891) is 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one is CN1CCCCC(C(O)C(F)(F)F)C1=O.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one?
The InChIKey is YEJYQIVGEVUYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-13-5-3-2-4-6(8(13)15)7(14)9(10,11)12/h6-7,14H,2-5H2,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one?
1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one has a molecular weight of 225.21 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)azepan-2-one is sourced from PubChem (CID 10727891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).