2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride

C8H8ClF3N2O2 — CID 68976577

IUPAC2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCC(F)(F)F)N1C=CC=NC=C1
InChIInChI=1S/C8H7F3N2O2.ClH/c9-8(10,11)6-15-7(14)13-4-1-2-12-3-5-13;/h1-5H,6H2;1H
InChIKeyTXNCFOCZCUPJSM-UHFFFAOYSA-N
MW256.61 g/mol
LogP2.48
Rot. Bonds1

About 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride

2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride (PubChem CID 68976577) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride
PubChem CID68976577
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCC(F)(F)F)N1C=CC=NC=C1
InChIInChI=1S/C8H7F3N2O2.ClH/c9-8(10,11)6-15-7(14)13-4-1-2-12-3-5-13;/h1-5H,6H2;1H
InChIKeyTXNCFOCZCUPJSM-UHFFFAOYSA-N
XLogP2.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 52.48
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 1,4-diazepine-1-carboxylate;hydrochloride?
The IUPAC name of 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride (CID 68976577) is 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride.
What is the SMILES notation for 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride?
The canonical SMILES for 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride is Cl.O=C(OCC(F)(F)F)N1C=CC=NC=C1.
What is the InChIKey of 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride?
The InChIKey is TXNCFOCZCUPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2.ClH/c9-8(10,11)6-15-7(14)13-4-1-2-12-3-5-13;/h1-5H,6H2;1H.
What are the key properties of 2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride?
2,2,2-trifluoroethyl 1,4-diazepine-1-carboxylate;hydrochloride has a molecular weight of 256.61 g/mol, XLogP of 2.48, 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 1,4-diazepine-1-carboxylate;hydrochloride is sourced from PubChem (CID 68976577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).