9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine

C22H18F5N3 — CID 66963641

IUPAC9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(C2CCNCc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1
InChIInChI=1S/C22H18F5N3/c1-12-2-3-15(18(23)10-12)14-8-9-28-11-17-13(14)4-5-16(21(17)24)19-6-7-20(30-29-19)22(25,26)27/h2-7,10,14,28H,8-9,11H2,1H3
InChIKeyFFPKZYAZBPXBJO-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.37
Rot. Bonds2

About 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine

9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66963641) has the molecular formula C22H18F5N3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66963641
Molecular FormulaC22H18F5N3
Molecular Weight419.40 g/mol
Exact Mass419.14
IUPAC Name9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCc1ccc(C2CCNCc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1
InChIInChI=1S/C22H18F5N3/c1-12-2-3-15(18(23)10-12)14-8-9-28-11-17-13(14)4-5-16(21(17)24)19-6-7-20(30-29-19)22(25,26)27/h2-7,10,14,28H,8-9,11H2,1H3
InChIKeyFFPKZYAZBPXBJO-UHFFFAOYSA-N
XLogP5.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-fluoro-8-(6-methylpyridazin-3-yl)-5-phenyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965051
9-fluoro-5-naphthalen-2-yl-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66965159
9-fluoro-5-(2-fluorophenyl)-8-(6-methylpyridazin-3-yl)oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964898
5-(2,3-difluorophenyl)-8-(6-methylpyridazin-3-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 66964918
ethane;3-(3-methylphenyl)-6-(trifluoromethyl)pyridazine
CID 144595447
(2R)-2-(2-fluoro-4-methylphenyl)pyrrolidine;hydrochloride
CID 171195863
5-(3,5-difluorophenyl)-9-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964900
9-fluoro-5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964885
6-[5-(2,5-difluorophenyl)-9-fluoro-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-amine
CID 66965071
1-cyclopropyl-2-fluoro-4-methylbenzene;ethane
CID 144800459
2-(2-fluoro-4-methylphenyl)morpholine
CID 83698750
4-[4-methyl-2-(trifluoromethoxy)phenyl]piperidine
CID 166120324

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66963641) is 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine is Cc1ccc(C2CCNCc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1.
What is the InChIKey of 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is FFPKZYAZBPXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3/c1-12-2-3-15(18(23)10-12)14-8-9-28-11-17-13(14)4-5-16(21(17)24)19-6-7-20(30-29-19)22(25,26)27/h2-7,10,14,28H,8-9,11H2,1H3.
What are the key properties of 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine?
9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 419.40 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(2-fluoro-4-methylphenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66963641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).