1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone

C15H20F2N2O — CID 116639956

IUPAC1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESNCC1CCCCCN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C15H20F2N2O/c16-13-6-4-7-14(17)12(13)9-15(20)19-8-3-1-2-5-11(19)10-18/h4,6-7,11H,1-3,5,8-10,18H2
InChIKeyWYVFOHXZCOFYOP-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.24
Rot. Bonds3

About 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone

1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 116639956) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID116639956
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
SMILESNCC1CCCCCN1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C15H20F2N2O/c16-13-6-4-7-14(17)12(13)9-15(20)19-8-3-1-2-5-11(19)10-18/h4,6-7,11H,1-3,5,8-10,18H2
InChIKeyWYVFOHXZCOFYOP-UHFFFAOYSA-N
XLogP2.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 102783559
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124702269
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 119466651
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
(2R)-1-[(2S)-2-(aminomethyl)piperidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one
CID 124692467

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone (CID 116639956) is 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone is NCC1CCCCCN1C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is WYVFOHXZCOFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c16-13-6-4-7-14(17)12(13)9-15(20)19-8-3-1-2-5-11(19)10-18/h4,6-7,11H,1-3,5,8-10,18H2.
What are the key properties of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone?
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 282.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 116639956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).