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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Related Compounds

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1,3,5-trifluoro-2-[3-(trifluoromethyl)phenyl]benzene
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2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
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CID 13365874
2-(4-fluorophenoxy)-3-[3-(trifluoromethyl)phenyl]quinoline
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1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
1-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 4593193
2-(2-fluorophenyl)-6-[3-(2-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;2-(3-fluorophenyl)-6-[3-(3-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;2-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxaline;3-(2-fluorophenyl)-6-[3-(2-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;3-(3-fluorophenyl)-6-[3-(3-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;3-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline;2-phenyl-6-[3-phenyl-2-[3-(trifluoromethyl)phenyl]quinoxalin-6-yl]-3-[3-(trifluoromethyl)phenyl]quinoxaline;2-phenyl-6-[3-phenyl-2-[4-(trifluoromethyl)phenyl]quinoxalin-6-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
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2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]pyridine
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CID 71287829

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).