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

C16H21F2NO — CID 114935488

IUPAC1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2c(F)cccc2F)CCCCCC1
InChIInChI=1S/C16H21F2NO/c17-13-6-5-7-14(18)12(13)10-15(20)16(11-19)8-3-1-2-4-9-16/h5-7H,1-4,8-11,19H2
InChIKeyONLYAQOTMPMZCM-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.38
Rot. Bonds4

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

1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 114935488) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
PubChem CID114935488
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2c(F)cccc2F)CCCCCC1
InChIInChI=1S/C16H21F2NO/c17-13-6-5-7-14(18)12(13)10-15(20)16(11-19)8-3-1-2-4-9-16/h5-7H,1-4,8-11,19H2
InChIKeyONLYAQOTMPMZCM-UHFFFAOYSA-N
XLogP3.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclobutyl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116600438
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265
1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 116602151
1-[1-(aminomethyl)cyclohexyl]-2-(4-bromophenyl)ethanone
CID 116600671
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
1-(aminomethyl)-N-[1-(2,6-difluorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 81486715
1-[1-(aminomethyl)cyclopentyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116600888
1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494
[1-(aminomethyl)cyclohexyl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 114737168
1-[1-(aminomethyl)cyclobutyl]-2-(3,5-difluorophenyl)ethanone
CID 105412047
1-[1-(aminomethyl)cyclohexyl]-3-(2,3-difluorophenyl)propan-2-one
CID 116614499
1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone
CID 116602163

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone (CID 114935488) is 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone is NCC1(C(=O)Cc2c(F)cccc2F)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is ONLYAQOTMPMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c17-13-6-5-7-14(18)12(13)10-15(20)16(11-19)8-3-1-2-4-9-16/h5-7H,1-4,8-11,19H2.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone?
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 281.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 114935488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).