2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate

C10H15F3N2O3 — CID 65173403

IUPAC2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)N1CCCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-8(16)14-3-2-4-15(6-5-14)9(17)18-7-10(11,12)13/h2-7H2,1H3
InChIKeyBYUUPDZHEQFALA-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.24
Rot. Bonds1

About 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate

2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate (PubChem CID 65173403) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
PubChem CID65173403
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
SMILESCC(=O)N1CCCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O3/c1-8(16)14-3-2-4-15(6-5-14)9(17)18-7-10(11,12)13/h2-7H2,1H3
InChIKeyBYUUPDZHEQFALA-UHFFFAOYSA-N
XLogP1.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate (CID 65173403) is 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate is CC(=O)N1CCCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate?
The InChIKey is BYUUPDZHEQFALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c1-8(16)14-3-2-4-15(6-5-14)9(17)18-7-10(11,12)13/h2-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate?
2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate has a molecular weight of 268.23 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 65173403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).