4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine

C19H11F9N2 — CID 15352261

IUPAC4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C19H11F9N2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-10-14(11-6-2-1-3-7-11)29-12-8-4-5-9-13(12)30-15/h1-9H,10H2
InChIKeyXQFZXIAGVLCRFU-UHFFFAOYSA-N
MW438.29 g/mol
LogP6.75
Rot. Bonds4

About 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine

4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine (PubChem CID 15352261) has the molecular formula C19H11F9N2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine
PubChem CID15352261
Molecular FormulaC19H11F9N2
Molecular Weight438.29 g/mol
Exact Mass438.08
IUPAC Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C19H11F9N2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-10-14(11-6-2-1-3-7-11)29-12-8-4-5-9-13(12)30-15/h1-9H,10H2
InChIKeyXQFZXIAGVLCRFU-UHFFFAOYSA-N
XLogP6.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-(trifluoromethyl)-3H-1,5-benzodiazepine
CID 690692
2-phenyl-4-(trichloromethyl)-3H-1,5-benzodiazepine
CID 139206499
benzene;ethane;2-phenyl-3H-indole
CID 91573421
6-tert-butyl-2-phenyl-3H-indole
CID 118318358
2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid
CID 43834890
4-methyl-2-phenyl-4-(trifluoromethyl)-3H-quinoline
CID 90978390
2,3-dimethyl-5,7-diphenyl-6H-1,4-diazepine
CID 71375212
ethane;2-[4-(3H-indol-2-yl)phenyl]-3H-indole
CID 91030329
3-phenyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5-dihydro-1,2-oxazole
CID 11081098
2-phenyl-3H-indole-4-carboxylic acid
CID 59625772
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
CID 135446520
7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
CID 22762354

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine (CID 15352261) is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine?
The InChIKey is XQFZXIAGVLCRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9N2/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-10-14(11-6-2-1-3-7-11)29-12-8-4-5-9-13(12)30-15/h1-9H,10H2.
What are the key properties of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine?
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine has a molecular weight of 438.29 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-3H-1,5-benzodiazepine is sourced from PubChem (CID 15352261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).