4,4,4-trifluorobutyl azepine-1-carboxylate

C11H12F3NO2 — CID 87617953

IUPAC4,4,4-trifluorobutyl azepine-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15/h1-4,7-8H,5-6,9H2
InChIKeyFLSAGWVHKPCBMO-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.36
Rot. Bonds3

About 4,4,4-trifluorobutyl azepine-1-carboxylate

4,4,4-trifluorobutyl azepine-1-carboxylate (PubChem CID 87617953) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl azepine-1-carboxylate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl azepine-1-carboxylate
PubChem CID87617953
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name4,4,4-trifluorobutyl azepine-1-carboxylate
SMILESO=C(OCCCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15/h1-4,7-8H,5-6,9H2
InChIKeyFLSAGWVHKPCBMO-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1H-azepine-1-carboxylate
CID 564215
Bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride
CID 87617659
Bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride
CID 87617952
2-fluoroethyl 2H-pyridine-1-carboxylate
CID 149889095
1,1,1-Trifluoropropan-2-yl azepine-1-carboxylate
CID 154457535
2,2,2-Trifluoroethyl azepine-1-carboxylate
CID 87617660
2,2,2-trifluoroethyl 2H-pyridine-1-carboxylate
CID 150597480

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl azepine-1-carboxylate?
The IUPAC name of 4,4,4-trifluorobutyl azepine-1-carboxylate (CID 87617953) is 4,4,4-trifluorobutyl azepine-1-carboxylate.
What is the SMILES notation for 4,4,4-trifluorobutyl azepine-1-carboxylate?
The canonical SMILES for 4,4,4-trifluorobutyl azepine-1-carboxylate is O=C(OCCCC(F)(F)F)N1C=CC=CC=C1.
What is the InChIKey of 4,4,4-trifluorobutyl azepine-1-carboxylate?
The InChIKey is FLSAGWVHKPCBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15/h1-4,7-8H,5-6,9H2.
What are the key properties of 4,4,4-trifluorobutyl azepine-1-carboxylate?
4,4,4-trifluorobutyl azepine-1-carboxylate has a molecular weight of 247.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl azepine-1-carboxylate is sourced from PubChem (CID 87617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).