8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine

C21H13F4N3 — CID 23606671

IUPAC8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine
SMILESFc1ccc2c(c1)NC(c1cccc(C(F)(F)F)c1)=NC(c1ccccc1)=N2
InChIInChI=1S/C21H13F4N3/c22-16-9-10-17-18(12-16)27-20(14-7-4-8-15(11-14)21(23,24)25)28-19(26-17)13-5-2-1-3-6-13/h1-12H,(H,26,27,28)
InChIKeyNTHKGZWDTNHVMV-UHFFFAOYSA-N
MW383.35 g/mol
LogP5.80
Rot. Bonds2

About 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine

8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine (PubChem CID 23606671) has the molecular formula C21H13F4N3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine.

Molecular Properties

Compound Name8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine
PubChem CID23606671
Molecular FormulaC21H13F4N3
Molecular Weight383.35 g/mol
Exact Mass383.10
IUPAC Name8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine
SMILESFc1ccc2c(c1)NC(c1cccc(C(F)(F)F)c1)=NC(c1ccccc1)=N2
InChIInChI=1S/C21H13F4N3/c22-16-9-10-17-18(12-16)27-20(14-7-4-8-15(11-14)21(23,24)25)28-19(26-17)13-5-2-1-3-6-13/h1-12H,(H,26,27,28)
InChIKeyNTHKGZWDTNHVMV-UHFFFAOYSA-N
XLogP5.80
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.35
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine?
The IUPAC name of 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine (CID 23606671) is 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine.
What is the SMILES notation for 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine?
The canonical SMILES for 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine is Fc1ccc2c(c1)NC(c1cccc(C(F)(F)F)c1)=NC(c1ccccc1)=N2.
What is the InChIKey of 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine?
The InChIKey is NTHKGZWDTNHVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3/c22-16-9-10-17-18(12-16)27-20(14-7-4-8-15(11-14)21(23,24)25)28-19(26-17)13-5-2-1-3-6-13/h1-12H,(H,26,27,28).
What are the key properties of 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine?
8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine has a molecular weight of 383.35 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine is sourced from PubChem (CID 23606671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).