4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride

C19H16ClF3N2O — CID 24747961

IUPAC4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C19H15F3N2O.ClH/c20-19(21,22)25-15-9-7-13(8-10-15)18-17-6-3-11-24(17)16-5-2-1-4-14(16)12-23-18;/h1-11,18,23H,12H2;1H
InChIKeyIBZBSVHFZBFULO-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.99
Rot. Bonds2

About 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride

4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (PubChem CID 24747961) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
PubChem CID24747961
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C19H15F3N2O.ClH/c20-19(21,22)25-15-9-7-13(8-10-15)18-17-6-3-11-24(17)16-5-2-1-4-14(16)12-23-18;/h1-11,18,23H,12H2;1H
InChIKeyIBZBSVHFZBFULO-UHFFFAOYSA-N
XLogP4.99
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride (CID 24747961) is 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride is Cl.FC(F)(F)Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is IBZBSVHFZBFULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O.ClH/c20-19(21,22)25-15-9-7-13(8-10-15)18-17-6-3-11-24(17)16-5-2-1-4-14(16)12-23-18;/h1-11,18,23H,12H2;1H.
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride?
4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 380.80 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 24747961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).