2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine

C11H9F3N2 — CID 174547053

IUPAC2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
SMILESFC(F)C(F)C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9F3N2/c12-10(11(13)14)9-6-15-5-7-3-1-2-4-8(7)16-9/h1-6,9-11H
InChIKeyILSQOAOFUNCICT-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.10
Rot. Bonds2

About 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine

2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine (PubChem CID 174547053) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
PubChem CID174547053
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine
SMILESFC(F)C(F)C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9F3N2/c12-10(11(13)14)9-6-15-5-7-3-1-2-4-8(7)16-9/h1-6,9-11H
InChIKeyILSQOAOFUNCICT-UHFFFAOYSA-N
XLogP1.10
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The IUPAC name of 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine (CID 174547053) is 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The canonical SMILES for 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine is FC(F)C(F)C1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
The InChIKey is ILSQOAOFUNCICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2/c12-10(11(13)14)9-6-15-5-7-3-1-2-4-8(7)16-9/h1-6,9-11H.
What are the key properties of 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine?
2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine has a molecular weight of 226.20 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trifluoroethyl)-2H-1,4-benzodiazepine is sourced from PubChem (CID 174547053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).