1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one

C11H19F3N2O — CID 145287176

IUPAC1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-3-10(17)16-6-4-5-15(7-8-16)9(2)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyXCAWBQXXHXOUDD-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.88
Rot. Bonds2

About 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 145287176) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID145287176
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O/c1-3-10(17)16-6-4-5-15(7-8-16)9(2)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyXCAWBQXXHXOUDD-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one (CID 145287176) is 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XCAWBQXXHXOUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-3-10(17)16-6-4-5-15(7-8-16)9(2)11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 252.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1-trifluoropropan-2-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 145287176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).