1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone

C16H21ClFNO — CID 116602151

IUPAC1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)cc2Cl)CCCCCC1
InChIInChI=1S/C16H21ClFNO/c17-14-10-13(18)6-5-12(14)9-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9,11,19H2
InChIKeyHRWSOFONEOSGCC-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.89
Rot. Bonds4

About 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone

1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone (PubChem CID 116602151) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
PubChem CID116602151
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
SMILESNCC1(C(=O)Cc2ccc(F)cc2Cl)CCCCCC1
InChIInChI=1S/C16H21ClFNO/c17-14-10-13(18)6-5-12(14)9-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9,11,19H2
InChIKeyHRWSOFONEOSGCC-UHFFFAOYSA-N
XLogP3.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494
1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone
CID 116602163
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
2-(2-chloro-4-fluorophenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748475
2-(2-chloro-4-fluorophenyl)-1-(3-ethylpyrrolidin-3-yl)ethanone
CID 116570337
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
CID 114935488
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350504
1-[1-(aminomethyl)cyclopropyl]-2-(2,5-dichlorophenyl)ethanone
CID 116601293
1-[1-(aminomethyl)cyclobutyl]-2-(3,5-difluorophenyl)ethanone
CID 105412047
1-[1-(aminomethyl)cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 116601171

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone (CID 116602151) is 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone is NCC1(C(=O)Cc2ccc(F)cc2Cl)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone?
The InChIKey is HRWSOFONEOSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c17-14-10-13(18)6-5-12(14)9-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9,11,19H2.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone?
1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone has a molecular weight of 297.80 g/mol, XLogP of 3.89, 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-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 116602151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).