2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C15H20F3N2O+ — CID 8895949

IUPAC2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-6-5-7-13(10-12)19-14(21)11-20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11H2,(H,19,21)/p+1
InChIKeyXFXKTCPZKOIPLO-UHFFFAOYSA-O
MW301.33 g/mol
LogP2.10
Rot. Bonds3

About 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 8895949) has the molecular formula C15H20F3N2O+ and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID8895949
Molecular FormulaC15H20F3N2O+
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-6-5-7-13(10-12)19-14(21)11-20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11H2,(H,19,21)/p+1
InChIKeyXFXKTCPZKOIPLO-UHFFFAOYSA-O
XLogP2.10
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7345527
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435502
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2-[cyclohexyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1132545
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
2-(azocan-1-ium-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 8583796
CID 89006052
CID 89006052
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N-naphthalen-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548032

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 8895949) is 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(C[NH+]1CCCCCC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XFXKTCPZKOIPLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)12-6-5-7-13(10-12)19-14(21)11-20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9,11H2,(H,19,21)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 301.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 8895949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).