3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one

C11H17F3N2O3 — CID 108543720

IUPAC3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-19-8-3-9(17)15-4-2-5-16(7-6-15)10(18)11(12,13)14/h2-8H2,1H3
InChIKeyAMMPXNKSRDXXQH-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.65
Rot. Bonds3

About 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one

3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108543720) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108543720
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3/c1-19-8-3-9(17)15-4-2-5-16(7-6-15)10(18)11(12,13)14/h2-8H2,1H3
InChIKeyAMMPXNKSRDXXQH-UHFFFAOYSA-N
XLogP0.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 108543720) is 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one is COCCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is AMMPXNKSRDXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-19-8-3-9(17)15-4-2-5-16(7-6-15)10(18)11(12,13)14/h2-8H2,1H3.
What are the key properties of 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 282.26 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108543720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).