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

C22H18F5N3 — CID 66963782

IUPAC9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)c(F)c2C1
InChIInChI=1S/C22H18F5N3/c1-30-11-10-14(15-4-2-3-5-18(15)23)13-6-7-16(21(24)17(13)12-30)19-8-9-20(29-28-19)22(25,26)27/h2-9,14H,10-12H2,1H3
InChIKeyKBVAJIGIASLRTP-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.41
Rot. Bonds2

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

9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66963782) has the molecular formula C22H18F5N3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66963782
Molecular FormulaC22H18F5N3
Molecular Weight419.40 g/mol
Exact Mass419.14
IUPAC Name9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)c(F)c2C1
InChIInChI=1S/C22H18F5N3/c1-30-11-10-14(15-4-2-3-5-18(15)23)13-6-7-16(21(24)17(13)12-30)19-8-9-20(29-28-19)22(25,26)27/h2-9,14H,10-12H2,1H3
InChIKeyKBVAJIGIASLRTP-UHFFFAOYSA-N
XLogP5.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66963782) is 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccccc2F)c2ccc(-c3ccc(C(F)(F)F)nn3)c(F)c2C1.
What is the InChIKey of 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is KBVAJIGIASLRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3/c1-30-11-10-14(15-4-2-3-5-18(15)23)13-6-7-16(21(24)17(13)12-30)19-8-9-20(29-28-19)22(25,26)27/h2-9,14H,10-12H2,1H3.
What are the key properties of 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 419.40 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(2-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66963782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).