3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one

C13H18FNO — CID 116574562

IUPAC3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccccc1F
InChIInChI=1S/C13H18FNO/c1-2-5-11(9-15)13(16)8-10-6-3-4-7-12(10)14/h3-4,6-7,11H,2,5,8-9,15H2,1H3
InChIKeyKLNOQYDKKNRYLM-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.31
Rot. Bonds6

About 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one

3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one (PubChem CID 116574562) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
PubChem CID116574562
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1ccccc1F
InChIInChI=1S/C13H18FNO/c1-2-5-11(9-15)13(16)8-10-6-3-4-7-12(10)14/h3-4,6-7,11H,2,5,8-9,15H2,1H3
InChIKeyKLNOQYDKKNRYLM-UHFFFAOYSA-N
XLogP2.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
5-amino-1-(2-fluorophenyl)-3-methylpentan-2-one
CID 116594933
3-(aminomethyl)-1-(5-fluoro-2-methylphenyl)hexan-2-one
CID 105376591
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
3-(aminomethyl)-1-(2-chloro-3-fluorophenyl)pentan-2-one
CID 116575236
5-(aminomethyl)-1-phenyloctan-4-one
CID 116574452
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
(2-fluorophenyl)methyl (2S)-2-aminopentanoate
CID 107565767
N-(2-aminopentyl)-2-(2-fluorophenyl)acetamide
CID 115733578
3-(aminomethyl)-1-(2-bromophenyl)pentan-2-one
CID 116575083
3-(aminomethyl)-1-(1-methylindazol-3-yl)hexan-2-one
CID 116574544

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one (CID 116574562) is 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one is CCCC(CN)C(=O)Cc1ccccc1F.
What is the InChIKey of 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one?
The InChIKey is KLNOQYDKKNRYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-2-5-11(9-15)13(16)8-10-6-3-4-7-12(10)14/h3-4,6-7,11H,2,5,8-9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one?
3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one has a molecular weight of 223.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-fluorophenyl)hexan-2-one is sourced from PubChem (CID 116574562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).