1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine

C22H24F3N — CID 142104070

IUPAC1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine
SMILESCCC(F)(F)c1ccc(/C=C/C2=NCCCC3=C2C=CCC3C)cc1F
InChIInChI=1S/C22H24F3N/c1-3-22(24,25)19-11-9-16(14-20(19)23)10-12-21-18-7-4-6-15(2)17(18)8-5-13-26-21/h4,7,9-12,14-15H,3,5-6,8,13H2,1-2H3/b12-10+
InChIKeyMDHTWGAXLYSRSK-ZRDIBKRKSA-N
MW359.44 g/mol
LogP6.47
Rot. Bonds4

About 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine

1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine (PubChem CID 142104070) has the molecular formula C22H24F3N and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine.

Molecular Properties

Compound Name1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine
PubChem CID142104070
Molecular FormulaC22H24F3N
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine
SMILESCCC(F)(F)c1ccc(/C=C/C2=NCCCC3=C2C=CCC3C)cc1F
InChIInChI=1S/C22H24F3N/c1-3-22(24,25)19-11-9-16(14-20(19)23)10-12-21-18-7-4-6-15(2)17(18)8-5-13-26-21/h4,7,9-12,14-15H,3,5-6,8,13H2,1-2H3/b12-10+
InChIKeyMDHTWGAXLYSRSK-ZRDIBKRKSA-N
XLogP6.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-Fluorophenyl)-3,4,5,6-tetrahydro-pyridine
CID 12009050
5-(2,5-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58335726
1,1-diphenyl-N-(1,1,1-trifluoropent-4-en-2-yl)methanimine
CID 10935569
6-(4-Fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 12009048
5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 102142893
(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole
CID 135081127
4-(Diphenylmethylidene)-5-methyl-3,4-dihydro-2H-pyrrole
CID 12243344
Benzeneethanamine, N-(2,2,2-trifluoro-1-methylethylidene)-
CID 580046
N-benzyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11737493
N-cyclohexyl-2-fluoro-1-phenylbutan-1-imine
CID 11983653
N-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 71665450
N-butyl-2-fluoro-1-phenylethanimine
CID 101419521

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine?
The IUPAC name of 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine (CID 142104070) is 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine.
What is the SMILES notation for 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine?
The canonical SMILES for 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine is CCC(F)(F)c1ccc(/C=C/C2=NCCCC3=C2C=CCC3C)cc1F.
What is the InChIKey of 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine?
The InChIKey is MDHTWGAXLYSRSK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H24F3N/c1-3-22(24,25)19-11-9-16(14-20(19)23)10-12-21-18-7-4-6-15(2)17(18)8-5-13-26-21/h4,7,9-12,14-15H,3,5-6,8,13H2,1-2H3/b12-10+.
What are the key properties of 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine?
1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine has a molecular weight of 359.44 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(1,1-difluoropropyl)-3-fluorophenyl]ethenyl]-6-methyl-4,5,6,7-tetrahydro-3H-2-benzazepine is sourced from PubChem (CID 142104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).