1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one

C10H18F2N2O — CID 172548536

IUPAC1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C)CC(F)(F)C1
InChIInChI=1S/C10H18F2N2O/c1-8(2)9(15)14-5-4-13(3)6-10(11,12)7-14/h8H,4-7H2,1-3H3
InChIKeyBASGUUXWPOYIPO-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.05
Rot. Bonds1

About 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one

1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one (PubChem CID 172548536) has the molecular formula C10H18F2N2O and a molecular weight of 220.26 g/mol. Its IUPAC name is 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
PubChem CID172548536
Molecular FormulaC10H18F2N2O
Molecular Weight220.26 g/mol
Exact Mass220.14
IUPAC Name1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C)CC(F)(F)C1
InChIInChI=1S/C10H18F2N2O/c1-8(2)9(15)14-5-4-13(3)6-10(11,12)7-14/h8H,4-7H2,1-3H3
InChIKeyBASGUUXWPOYIPO-UHFFFAOYSA-N
XLogP1.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one (CID 172548536) is 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C)CC(F)(F)C1.
What is the InChIKey of 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
The InChIKey is BASGUUXWPOYIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O/c1-8(2)9(15)14-5-4-13(3)6-10(11,12)7-14/h8H,4-7H2,1-3H3.
What are the key properties of 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one?
1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one has a molecular weight of 220.26 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 172548536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).