bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride

C18H17ClF6N2O4 — CID 87617659

IUPACbis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride
SMILESCl.O=C(OCC(F)(F)F)N1C=CC=CC=C1.O=C(OCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/2C9H8F3NO2.ClH/c2*10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13;/h2*1-6H,7H2;1H
InChIKeyJOSGAAQHWOVTIE-UHFFFAOYSA-N
MW474.79 g/mol
LogP5.59
Rot. Bonds2

About bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride

bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride (PubChem CID 87617659) has the molecular formula C18H17ClF6N2O4 and a molecular weight of 474.79 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride
PubChem CID87617659
Molecular FormulaC18H17ClF6N2O4
Molecular Weight474.79 g/mol
Exact Mass474.08
IUPAC Namebis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride
SMILESCl.O=C(OCC(F)(F)F)N1C=CC=CC=C1.O=C(OCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/2C9H8F3NO2.ClH/c2*10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13;/h2*1-6H,7H2;1H
InChIKeyJOSGAAQHWOVTIE-UHFFFAOYSA-N
XLogP5.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride?
The IUPAC name of bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride (CID 87617659) is bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride.
What is the SMILES notation for bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride?
The canonical SMILES for bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride is Cl.O=C(OCC(F)(F)F)N1C=CC=CC=C1.O=C(OCC(F)(F)F)N1C=CC=CC=C1.
What is the InChIKey of bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride?
The InChIKey is JOSGAAQHWOVTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8F3NO2.ClH/c2*10-9(11,12)7-15-8(14)13-5-3-1-2-4-6-13;/h2*1-6H,7H2;1H.
What are the key properties of bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride?
bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride has a molecular weight of 474.79 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl azepine-1-carboxylate);hydrochloride is sourced from PubChem (CID 87617659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).