1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one

C13H17FN2O — CID 21069756

IUPAC1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one
SMILESNCc1ccc(F)cc1N1CCCCCC1=O
InChIInChI=1S/C13H17FN2O/c14-11-6-5-10(9-15)12(8-11)16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2
InChIKeyAHJLCOCCYYOQTI-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.19
Rot. Bonds2

About 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one

1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one (PubChem CID 21069756) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one
PubChem CID21069756
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one
SMILESNCc1ccc(F)cc1N1CCCCCC1=O
InChIInChI=1S/C13H17FN2O/c14-11-6-5-10(9-15)12(8-11)16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2
InChIKeyAHJLCOCCYYOQTI-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one?
The IUPAC name of 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one (CID 21069756) is 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one?
The canonical SMILES for 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one is NCc1ccc(F)cc1N1CCCCCC1=O.
What is the InChIKey of 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one?
The InChIKey is AHJLCOCCYYOQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-11-6-5-10(9-15)12(8-11)16-7-3-1-2-4-13(16)17/h5-6,8H,1-4,7,9,15H2.
What are the key properties of 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one?
1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-fluorophenyl]azepan-2-one is sourced from PubChem (CID 21069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).