1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C11H19F3N2O2 — CID 103213013

IUPAC1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCC1CCCCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)8-18-7-10(17)16-5-3-1-2-4-9(16)6-15/h9H,1-8,15H2
InChIKeyFZCDKCSULSALKN-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.30
Rot. Bonds4

About 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103213013) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103213013
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESNCC1CCCCCN1C(=O)COCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c12-11(13,14)8-18-7-10(17)16-5-3-1-2-4-9(16)6-15/h9H,1-8,15H2
InChIKeyFZCDKCSULSALKN-UHFFFAOYSA-N
XLogP1.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 104956182
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212279
1-[2-(aminomethyl)piperidin-1-yl]-2-(cyclopropylmethoxy)ethanone
CID 119469675
1-[2-(aminomethyl)piperidin-1-yl]-2-prop-2-enoxyethanone
CID 119469700
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone;hydrochloride
CID 119633758
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103213013) is 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is NCC1CCCCCN1C(=O)COCC(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is FZCDKCSULSALKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c12-11(13,14)8-18-7-10(17)16-5-3-1-2-4-9(16)6-15/h9H,1-8,15H2.
What are the key properties of 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 268.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).