6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine

C22H13F4N — CID 14144844

IUPAC6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine
SMILESFc1c(F)c(F)c2c(c1F)C=C(c1ccccc1)CC(c1ccccc1)=N2
InChIInChI=1S/C22H13F4N/c23-18-16-11-15(13-7-3-1-4-8-13)12-17(14-9-5-2-6-10-14)27-22(16)21(26)20(25)19(18)24/h1-11H,12H2
InChIKeyDSGWUCCMIIKMSG-UHFFFAOYSA-N
MW367.35 g/mol
LogP6.31
Rot. Bonds2

About 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine

6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine (PubChem CID 14144844) has the molecular formula C22H13F4N and a molecular weight of 367.35 g/mol. Its IUPAC name is 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine.

Molecular Properties

Compound Name6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine
PubChem CID14144844
Molecular FormulaC22H13F4N
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Name6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine
SMILESFc1c(F)c(F)c2c(c1F)C=C(c1ccccc1)CC(c1ccccc1)=N2
InChIInChI=1S/C22H13F4N/c23-18-16-11-15(13-7-3-1-4-8-13)12-17(14-9-5-2-6-10-14)27-22(16)21(26)20(25)19(18)24/h1-11H,12H2
InChIKeyDSGWUCCMIIKMSG-UHFFFAOYSA-N
XLogP6.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine?
The IUPAC name of 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine (CID 14144844) is 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine.
What is the SMILES notation for 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine?
The canonical SMILES for 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine is Fc1c(F)c(F)c2c(c1F)C=C(c1ccccc1)CC(c1ccccc1)=N2.
What is the InChIKey of 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine?
The InChIKey is DSGWUCCMIIKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N/c23-18-16-11-15(13-7-3-1-4-8-13)12-17(14-9-5-2-6-10-14)27-22(16)21(26)20(25)19(18)24/h1-11H,12H2.
What are the key properties of 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine?
6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine has a molecular weight of 367.35 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrafluoro-2,4-diphenyl-3H-1-benzazepine is sourced from PubChem (CID 14144844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).