1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one

C12H21F3N2O — CID 103366598

IUPAC1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(CC(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-2-9-3-4-11(18)17(6-5-9)8-10(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyQXMIAXAYOAUQMX-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one

1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one (PubChem CID 103366598) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one
PubChem CID103366598
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one
SMILESCCC1CCC(=O)N(CC(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-2-9-3-4-11(18)17(6-5-9)8-10(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyQXMIAXAYOAUQMX-UHFFFAOYSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-aminopropyl]-5-ethylazepan-2-one
CID 103934825
5-ethyl-1-[(2R)-2-hydroxypropyl]azepan-2-one
CID 103935391
1-[(2R)-2-hydroxypropyl]-5-propylazepan-2-one
CID 103935393
1-(2-hydroxy-3-methoxypropyl)-5-propylazepan-2-one
CID 113237956
1-(2-cyclohexyl-2-hydroxyethyl)-5-propylazepan-2-one
CID 104753272
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-ethylazepan-2-one
CID 103072519
2-[(2-ethylazepan-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366456
2-[(4-ethylpiperazin-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366077
1-(4-ethylpiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 155470023
1-[3-methoxy-2-(propylamino)propyl]-5-propylazepan-2-one
CID 107506266
1-[(3-amino-4-bromophenyl)methyl]-5-ethylazepan-2-one
CID 115557375
(5R)-5-ethyl-1-methylpiperidin-2-one
CID 170386664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one?
The IUPAC name of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one (CID 103366598) is 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one?
The canonical SMILES for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one is CCC1CCC(=O)N(CC(CN)C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one?
The InChIKey is QXMIAXAYOAUQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-2-9-3-4-11(18)17(6-5-9)8-10(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one?
1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one has a molecular weight of 266.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]-5-ethylazepan-2-one is sourced from PubChem (CID 103366598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).