2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone

C12H23F2N3O — CID 107494555

IUPAC2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone
SMILESNCCN(CC(=O)N1CCCCCC1)CC(F)F
InChIInChI=1S/C12H23F2N3O/c13-11(14)9-16(8-5-15)10-12(18)17-6-3-1-2-4-7-17/h11H,1-10,15H2
InChIKeyGRIDICSSWPWXQT-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.91
Rot. Bonds6

About 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone

2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone (PubChem CID 107494555) has the molecular formula C12H23F2N3O and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone
PubChem CID107494555
Molecular FormulaC12H23F2N3O
Molecular Weight263.33 g/mol
Exact Mass263.18
IUPAC Name2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone
SMILESNCCN(CC(=O)N1CCCCCC1)CC(F)F
InChIInChI=1S/C12H23F2N3O/c13-11(14)9-16(8-5-15)10-12(18)17-6-3-1-2-4-7-17/h11H,1-10,15H2
InChIKeyGRIDICSSWPWXQT-UHFFFAOYSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone (CID 107494555) is 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone is NCCN(CC(=O)N1CCCCCC1)CC(F)F.
What is the InChIKey of 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The InChIKey is GRIDICSSWPWXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3O/c13-11(14)9-16(8-5-15)10-12(18)17-6-3-1-2-4-7-17/h11H,1-10,15H2.
What are the key properties of 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone?
2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone has a molecular weight of 263.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(2,2-difluoroethyl)amino]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 107494555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).