1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one

C11H19F3N2O — CID 43089177

IUPAC1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCC(NCC(F)(F)F)C(=O)N1CCCCCC1
InChIInChI=1S/C11H19F3N2O/c1-9(15-8-11(12,13)14)10(17)16-6-4-2-3-5-7-16/h9,15H,2-8H2,1H3
InChIKeyUVJRWQZXRYROMY-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.93
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one

1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 43089177) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID43089177
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCC(NCC(F)(F)F)C(=O)N1CCCCCC1
InChIInChI=1S/C11H19F3N2O/c1-9(15-8-11(12,13)14)10(17)16-6-4-2-3-5-7-16/h9,15H,2-8H2,1H3
InChIKeyUVJRWQZXRYROMY-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one (CID 43089177) is 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one is CC(NCC(F)(F)F)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is UVJRWQZXRYROMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-9(15-8-11(12,13)14)10(17)16-6-4-2-3-5-7-16/h9,15H,2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one?
1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 252.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 43089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).