8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine

C20H13F2N3 — CID 23606736

IUPAC8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine
SMILESFc1ccc(C2=Nc3ccc(F)cc3NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C20H13F2N3/c21-15-8-6-14(7-9-15)20-23-17-11-10-16(22)12-18(17)24-19(25-20)13-4-2-1-3-5-13/h1-12H,(H,23,24,25)
InChIKeyTXQUFAFLSGMVPC-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.92
Rot. Bonds2

About 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine

8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine (PubChem CID 23606736) has the molecular formula C20H13F2N3 and a molecular weight of 333.34 g/mol. Its IUPAC name is 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine
PubChem CID23606736
Molecular FormulaC20H13F2N3
Molecular Weight333.34 g/mol
Exact Mass333.11
IUPAC Name8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine
SMILESFc1ccc(C2=Nc3ccc(F)cc3NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C20H13F2N3/c21-15-8-6-14(7-9-15)20-23-17-11-10-16(22)12-18(17)24-19(25-20)13-4-2-1-3-5-13/h1-12H,(H,23,24,25)
InChIKeyTXQUFAFLSGMVPC-UHFFFAOYSA-N
XLogP4.92
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine (CID 23606736) is 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine is Fc1ccc(C2=Nc3ccc(F)cc3NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine?
The InChIKey is TXQUFAFLSGMVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3/c21-15-8-6-14(7-9-15)20-23-17-11-10-16(22)12-18(17)24-19(25-20)13-4-2-1-3-5-13/h1-12H,(H,23,24,25).
What are the key properties of 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine?
8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine has a molecular weight of 333.34 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-fluorophenyl)-2-phenyl-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).