2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone

C14H19F3N2O3 — CID 108932572

IUPAC2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(C=C1CCOCC1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)13(21)19-5-1-4-18(6-7-19)12(20)10-11-2-8-22-9-3-11/h10H,1-9H2
InChIKeyKXZYLFVNAKGHGV-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.35
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108932572) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108932572
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(C=C1CCOCC1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O3/c15-14(16,17)13(21)19-5-1-4-18(6-7-19)12(20)10-11-2-8-22-9-3-11/h10H,1-9H2
InChIKeyKXZYLFVNAKGHGV-UHFFFAOYSA-N
XLogP1.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108932572) is 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone is O=C(C=C1CCOCC1)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KXZYLFVNAKGHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c15-14(16,17)13(21)19-5-1-4-18(6-7-19)12(20)10-11-2-8-22-9-3-11/h10H,1-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 320.31 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-(oxan-4-ylidene)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108932572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).