2,2,2-trifluoroethyl azepine-1-carboxylate

C9H8F3NO2 — CID 87617660

IUPAC2,2,2-trifluoroethyl azepine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13/h1-6H,7H2
InChIKeyDUUZLCPKBUBNQB-UHFFFAOYSA-N
MW219.16 g/mol
LogP2.58
Rot. Bonds1

About 2,2,2-trifluoroethyl azepine-1-carboxylate

2,2,2-trifluoroethyl azepine-1-carboxylate (PubChem CID 87617660) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl azepine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl azepine-1-carboxylate
PubChem CID87617660
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2,2,2-trifluoroethyl azepine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/C9H8F3NO2/c10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13/h1-6H,7H2
InChIKeyDUUZLCPKBUBNQB-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
Carbon monoxide;chromium;ethyl azepine-1-carboxylate
CID 11055716
Azacyclotrideca-2,4,6,8,10,12-hexaene-1-carboxylic acid, ethyl ester
CID 12242084
Carbon monoxide;ethyl azepine-1-carboxylate;iron
CID 12865394
4,4,4-Trifluorobutyl azepine-1-carboxylate
CID 87617953
2,2,2-trifluoroethyl 2H-pyridine-1-carboxylate
CID 150597480
Propan-2-yl azepine-1-carboxylate
CID 69560520
Butan-2-yl azepine-1-carboxylate
CID 151789209

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl azepine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl azepine-1-carboxylate (CID 87617660) is 2,2,2-trifluoroethyl azepine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl azepine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl azepine-1-carboxylate is O=C(OCC(F)(F)F)N1C=CC=CC=C1.
What is the InChIKey of 2,2,2-trifluoroethyl azepine-1-carboxylate?
The InChIKey is DUUZLCPKBUBNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13/h1-6H,7H2.
What are the key properties of 2,2,2-trifluoroethyl azepine-1-carboxylate?
2,2,2-trifluoroethyl azepine-1-carboxylate has a molecular weight of 219.16 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl azepine-1-carboxylate is sourced from PubChem (CID 87617660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).