2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C12H17F3N2O3 — CID 108543709

IUPAC2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C1CCCO1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)17-5-2-4-16(6-7-17)10(18)9-3-1-8-20-9/h9H,1-8H2
InChIKeyUAOVAWUNTMYCTR-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.79
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543709) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543709
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(C1CCCO1)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)17-5-2-4-16(6-7-17)10(18)9-3-1-8-20-9/h9H,1-8H2
InChIKeyUAOVAWUNTMYCTR-UHFFFAOYSA-N
XLogP0.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108543709) is 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(C1CCCO1)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UAOVAWUNTMYCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)17-5-2-4-16(6-7-17)10(18)9-3-1-8-20-9/h9H,1-8H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 294.27 g/mol, XLogP of 0.79, 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-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).