1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C10H13F3N2O2 — CID 108932561

IUPAC1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O2/c1-2-8(16)14-4-3-5-15(7-6-14)9(17)10(11,12)13/h2H,1,3-7H2
InChIKeyBJDVFBYGTKHBQR-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.80
Rot. Bonds1

About 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one

1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 108932561) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID108932561
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2O2/c1-2-8(16)14-4-3-5-15(7-6-14)9(17)10(11,12)13/h2H,1,3-7H2
InChIKeyBJDVFBYGTKHBQR-UHFFFAOYSA-N
XLogP0.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 108932561) is 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is BJDVFBYGTKHBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-2-8(16)14-4-3-5-15(7-6-14)9(17)10(11,12)13/h2H,1,3-7H2.
What are the key properties of 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 250.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108932561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).