1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one

C10H13F3N2O — CID 87444421

IUPAC1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one
SMILESO=C1CNCC#CCCCCN1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)15-7-5-3-1-2-4-6-14-8-9(15)16/h14H,1,3,5-8H2
InChIKeyBPKNKYDQFXDFDU-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.11
Rot. Bonds

About 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one

1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one (PubChem CID 87444421) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one
PubChem CID87444421
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one
SMILESO=C1CNCC#CCCCCN1C(F)(F)F
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)15-7-5-3-1-2-4-6-14-8-9(15)16/h14H,1,3,5-8H2
InChIKeyBPKNKYDQFXDFDU-UHFFFAOYSA-N
XLogP1.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one?
The IUPAC name of 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one (CID 87444421) is 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one.
What is the SMILES notation for 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one?
The canonical SMILES for 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one is O=C1CNCC#CCCCCN1C(F)(F)F.
What is the InChIKey of 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one?
The InChIKey is BPKNKYDQFXDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c11-10(12,13)15-7-5-3-1-2-4-6-14-8-9(15)16/h14H,1,3,5-8H2.
What are the key properties of 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one?
1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one has a molecular weight of 234.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-1,4-diazacycloundec-6-yn-2-one is sourced from PubChem (CID 87444421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).