bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride

C22H25ClF6N2O4 — CID 87617952

IUPACbis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride
SMILESCl.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/2C11H12F3NO2.ClH/c2*12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15;/h2*1-4,7-8H,5-6,9H2;1H
InChIKeySWUVCMUERJSWQE-UHFFFAOYSA-N
MW530.89 g/mol
LogP7.15
Rot. Bonds6

About bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride

bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride (PubChem CID 87617952) has the molecular formula C22H25ClF6N2O4 and a molecular weight of 530.89 g/mol. Its IUPAC name is bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride.

Molecular Properties

Compound Namebis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride
PubChem CID87617952
Molecular FormulaC22H25ClF6N2O4
Molecular Weight530.89 g/mol
Exact Mass530.14
IUPAC Namebis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride
SMILESCl.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1
InChIInChI=1S/2C11H12F3NO2.ClH/c2*12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15;/h2*1-4,7-8H,5-6,9H2;1H
InChIKeySWUVCMUERJSWQE-UHFFFAOYSA-N
XLogP7.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride?
The IUPAC name of bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride (CID 87617952) is bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride.
What is the SMILES notation for bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride?
The canonical SMILES for bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride is Cl.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1.O=C(OCCCC(F)(F)F)N1C=CC=CC=C1.
What is the InChIKey of bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride?
The InChIKey is SWUVCMUERJSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12F3NO2.ClH/c2*12-11(13,14)6-5-9-17-10(16)15-7-3-1-2-4-8-15;/h2*1-4,7-8H,5-6,9H2;1H.
What are the key properties of bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride?
bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride has a molecular weight of 530.89 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,4-trifluorobutyl azepine-1-carboxylate);hydrochloride is sourced from PubChem (CID 87617952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).