4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate

C10H11F3N2O2 — CID 68975523

IUPAC4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)N1C=CC=NC=C1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-17-9(16)15-6-2-4-14-5-7-15/h2,4-7H,1,3,8H2
InChIKeyXNNYBVLUSONJCC-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.84
Rot. Bonds3

About 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate

4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate (PubChem CID 68975523) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate
PubChem CID68975523
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)N1C=CC=NC=C1
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-17-9(16)15-6-2-4-14-5-7-15/h2,4-7H,1,3,8H2
InChIKeyXNNYBVLUSONJCC-UHFFFAOYSA-N
XLogP2.84
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate (CID 68975523) is 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate is O=C(OCCCC(F)(F)F)N1C=CC=NC=C1.
What is the InChIKey of 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate?
The InChIKey is XNNYBVLUSONJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)3-1-8-17-9(16)15-6-2-4-14-5-7-15/h2,4-7H,1,3,8H2.
What are the key properties of 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate?
4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate has a molecular weight of 248.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl 1,4-diazepine-1-carboxylate is sourced from PubChem (CID 68975523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).