2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile

C22H15BrF2N2 — CID 90430594

IUPAC2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile
SMILESN#CC(Cc1c(F)cc(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15BrF2N2/c23-17-11-20(24)19(21(25)12-17)13-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,18H,13H2
InChIKeySZBWUVYCRRWXCI-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.70
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile

2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile (PubChem CID 90430594) has the molecular formula C22H15BrF2N2 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile
PubChem CID90430594
Molecular FormulaC22H15BrF2N2
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile
SMILESN#CC(Cc1c(F)cc(Br)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15BrF2N2/c23-17-11-20(24)19(21(25)12-17)13-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,18H,13H2
InChIKeySZBWUVYCRRWXCI-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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 135002725
CID 135002725
CID 139186374
CID 139186374
CID 166446424
CID 166446424
CID 9858967
CID 9858967
CID 10268649
CID 10268649
CID 13055167
CID 13055167
CID 21918436
CID 21918436
CID 22250612
CID 22250612
CID 58458910
CID 58458910
CID 58594306
CID 58594306
CID 58664401
CID 58664401
CID 58915257
CID 58915257

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile (CID 90430594) is 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile is N#CC(Cc1c(F)cc(Br)cc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile?
The InChIKey is SZBWUVYCRRWXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N2/c23-17-11-20(24)19(21(25)12-17)13-18(14-26)27-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,18H,13H2.
What are the key properties of 2-(benzhydrylideneamino)-3-(4-bromo-2,6-difluorophenyl)propanenitrile?
2-(benzhydrylideneamino)-3-(4-bromo-2,6-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-2,6-difluorophenyl)propanenitrile is sourced from PubChem (CID 90430594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).