1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C11H19F3N2O2 — CID 107404269

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCC1(O)CCCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-10(18)3-2-5-16(6-4-10)9(17)7-15-8-11(12,13)14/h15,18H,2-8H2,1H3
InChIKeyNZDVSRZMCDPYON-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.90
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 107404269) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID107404269
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCC1(O)CCCN(C(=O)CNCC(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-10(18)3-2-5-16(6-4-10)9(17)7-15-8-11(12,13)14/h15,18H,2-8H2,1H3
InChIKeyNZDVSRZMCDPYON-UHFFFAOYSA-N
XLogP0.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 107404269) is 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is CC1(O)CCCN(C(=O)CNCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is NZDVSRZMCDPYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(18)3-2-5-16(6-4-10)9(17)7-15-8-11(12,13)14/h15,18H,2-8H2,1H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 268.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 107404269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).