2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile

C22H15BrF2N2 — CID 90430593

IUPAC2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile
SMILESN#CC(Cc1cc(F)c(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15BrF2N2/c23-19-13-20(24)17(12-21(19)25)11-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12-13,18H,11H2
InChIKeyQZQBXOGDVRSGMC-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.70
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile

2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile (PubChem CID 90430593) has the molecular formula C22H15BrF2N2 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile
PubChem CID90430593
Molecular FormulaC22H15BrF2N2
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile
SMILESN#CC(Cc1cc(F)c(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15BrF2N2/c23-19-13-20(24)17(12-21(19)25)11-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12-13,18H,11H2
InChIKeyQZQBXOGDVRSGMC-UHFFFAOYSA-N
XLogP5.70
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-N-cyclohexyl-1-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 135002725
N-[(Z)-2-(4-bromophenyl)ethenyl]-1,1-bis(4-fluorophenyl)methanimine
CID 139186374
N-[1-(4-bromophenyl)-3,3,3-trifluoropropyl]-1,1-diphenylmethanimine
CID 166446424
(2R)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 9858967
2H-Pyrrole, 2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-
CID 10268649
9-bromo-7-(o-fluorophenyl)-5H-dibenz[c,e]azepine
CID 13055167
5-(4-bromophenyl)-2-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 21918436
2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
CID 22250612
2-(Diphenylmethyleneamino)-3-(4-fluorophenyl)propanenitrile
CID 58458910
(2R,3S)-2-(4-bromophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole-3-carbonitrile
CID 58594306
2-(4-bromo-2-fluorophenyl)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58664401
2-[4-(4-bromophenyl)phenyl]-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrole
CID 58915257

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile (CID 90430593) is 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile is N#CC(Cc1cc(F)c(Br)cc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The InChIKey is QZQBXOGDVRSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N2/c23-19-13-20(24)17(12-21(19)25)11-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12-13,18H,11H2.
What are the key properties of 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile?
2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile has a molecular weight of 425.28 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(4-bromo-2,5-difluorophenyl)propanenitrile is sourced from PubChem (CID 90430593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).