2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

C15H18F3NO — CID 79539404

IUPAC2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCCCCN1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO/c16-15(17,18)13-8-4-3-7-12(13)14(20)10-11-6-2-1-5-9-19-11/h3-4,7-8,11,19H,1-2,5-6,9-10H2
InChIKeyLANQKSIMDCHJAJ-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.81
Rot. Bonds3

About 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 79539404) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID79539404
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CC1CCCCCN1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO/c16-15(17,18)13-8-4-3-7-12(13)14(20)10-11-6-2-1-5-9-19-11/h3-4,7-8,11,19H,1-2,5-6,9-10H2
InChIKeyLANQKSIMDCHJAJ-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepan-2-yl)-1-(2-fluorophenyl)ethanone
CID 79538703
1-(2-hydroxyphenyl)-2-piperidin-2-ylethanone
CID 84684796
2-(azepan-2-yl)-1-(2-methoxyphenyl)ethanone
CID 79536019
N-[[(2R)-pyrrolidin-2-yl]methyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 175666321
2-pyrrolidin-3-yl-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116583505
1-(2-cyclobutylphenyl)-2-pyrrolidin-2-ylethanone
CID 114607499
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
2-(azocan-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114239619
2-(azepan-2-yl)-1-(2,4-dichlorophenyl)ethanone
CID 79538236
1-(2-amino-5-fluorophenyl)-2-piperidin-2-ylethanone
CID 105497824
2-(azetidin-2-yl)-1-(2-fluorophenyl)ethanone
CID 84664669

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (CID 79539404) is 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is O=C(CC1CCCCCN1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LANQKSIMDCHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c16-15(17,18)13-8-4-3-7-12(13)14(20)10-11-6-2-1-5-9-19-11/h3-4,7-8,11,19H,1-2,5-6,9-10H2.
What are the key properties of 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 285.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 79539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).