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

C23H20F5N3 — CID 66963645

IUPAC9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(C2CCN(C)Cc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1
InChIInChI=1S/C23H20F5N3/c1-13-3-4-16(19(24)11-13)15-9-10-31(2)12-18-14(15)5-6-17(22(18)25)20-7-8-21(30-29-20)23(26,27)28/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyMTMIPPDPNVKSLF-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.72
Rot. Bonds2

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

9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 66963645) has the molecular formula C23H20F5N3 and a molecular weight of 433.42 g/mol. Its IUPAC name is 9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID66963645
Molecular FormulaC23H20F5N3
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(C2CCN(C)Cc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1
InChIInChI=1S/C23H20F5N3/c1-13-3-4-16(19(24)11-13)15-9-10-31(2)12-18-14(15)5-6-17(22(18)25)20-7-8-21(30-29-20)23(26,27)28/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyMTMIPPDPNVKSLF-UHFFFAOYSA-N
XLogP5.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.72
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-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 66963645) is 9-fluoro-5-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(C2CCN(C)Cc3c2ccc(-c2ccc(C(F)(F)F)nn2)c3F)c(F)c1.
What is the InChIKey of 9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is MTMIPPDPNVKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N3/c1-13-3-4-16(19(24)11-13)15-9-10-31(2)12-18-14(15)5-6-17(22(18)25)20-7-8-21(30-29-20)23(26,27)28/h3-8,11,15H,9-10,12H2,1-2H3.
What are the key properties of 9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
9-fluoro-5-(2-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 433.42 g/mol, XLogP of 5.72, 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-fluoro-4-methylphenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 66963645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).