5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine

C21H14F5N3 — CID 66964527

IUPAC5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine
SMILESFc1ccc(C2=CCNCc3cc(-c4ccc(C(F)(F)F)nn4)ccc32)cc1F
InChIInChI=1S/C21H14F5N3/c22-17-4-2-12(10-18(17)23)16-7-8-27-11-14-9-13(1-3-15(14)16)19-5-6-20(29-28-19)21(24,25)26/h1-7,9-10,27H,8,11H2
InChIKeyIEPYGWJXCIPUQQ-UHFFFAOYSA-N
MW403.35 g/mol
LogP4.98
Rot. Bonds2

About 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine

5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine (PubChem CID 66964527) has the molecular formula C21H14F5N3 and a molecular weight of 403.35 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine
PubChem CID66964527
Molecular FormulaC21H14F5N3
Molecular Weight403.35 g/mol
Exact Mass403.11
IUPAC Name5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine
SMILESFc1ccc(C2=CCNCc3cc(-c4ccc(C(F)(F)F)nn4)ccc32)cc1F
InChIInChI=1S/C21H14F5N3/c22-17-4-2-12(10-18(17)23)16-7-8-27-11-14-9-13(1-3-15(14)16)19-5-6-20(29-28-19)21(24,25)26/h1-7,9-10,27H,8,11H2
InChIKeyIEPYGWJXCIPUQQ-UHFFFAOYSA-N
XLogP4.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-2-benzazepin-8-yl]pyridazin-3-amine
CID 66965196
5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
CID 66964603
5-naphthalen-2-yl-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 66963933
3-(3,4-difluorophenyl)-1H-indene
CID 90234204
6-fluoro-5-(5-fluoronaphthalen-2-yl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 66964598
ethane;3-(3-methylphenyl)-6-(trifluoromethyl)pyridazine
CID 144595447
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]propan-1-one
CID 152963281
2-phenyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
CID 91493193
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 162328219
9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66963641
[3-fluoro-5-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methanamine
CID 144826575
9-fluoro-5-(4-fluorophenyl)-8-pyridazin-3-yl-2,3-dihydro-1H-2-benzazepine
CID 66964504

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine?
The IUPAC name of 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine (CID 66964527) is 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine?
The canonical SMILES for 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine is Fc1ccc(C2=CCNCc3cc(-c4ccc(C(F)(F)F)nn4)ccc32)cc1F.
What is the InChIKey of 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine?
The InChIKey is IEPYGWJXCIPUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3/c22-17-4-2-12(10-18(17)23)16-7-8-27-11-14-9-13(1-3-15(14)16)19-5-6-20(29-28-19)21(24,25)26/h1-7,9-10,27H,8,11H2.
What are the key properties of 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine?
5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine has a molecular weight of 403.35 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3-dihydro-1H-2-benzazepine is sourced from PubChem (CID 66964527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).