3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile

C16H13BrF2N2 — CID 106263980

IUPAC3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C16H13BrF2N2/c17-14-7-8-15(18)13(16(14)19)11-21(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyZWGJFABBCONAMW-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.65
Rot. Bonds5

About 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile

3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile (PubChem CID 106263980) has the molecular formula C16H13BrF2N2 and a molecular weight of 351.19 g/mol. Its IUPAC name is 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
PubChem CID106263980
Molecular FormulaC16H13BrF2N2
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1
InChIInChI=1S/C16H13BrF2N2/c17-14-7-8-15(18)13(16(14)19)11-21(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2
InChIKeyZWGJFABBCONAMW-UHFFFAOYSA-N
XLogP4.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

n,n-Dibenzyl-4-bromoaniline
CID 285423
2-(4-Bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 305297
2-(2-Bromophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5926297
1-(3-Bromobenzyl)-4-phenylpiperazine
CID 763885
2-(4-Bromophenyl)-3-(4-(dimethylamino)phenyl)acrylonitrile
CID 5820951
1-(3-Bromobenzyl)-4-(4-fluorophenyl)piperazine
CID 764880
N,N-Dibenzyl-3-bromoaniline
CID 18692655
1-[(3-Bromo-4-fluorophenyl)methyl]-4-phenylpiperazine
CID 765074
Cambridge id 5258404
CID 1376831
Cambridge id 5264027
CID 2173569
1-(2-Bromobenzyl)-4-(4-fluorophenyl)piperazine
CID 2838373
4-bromo-N-[1-(2-fluorophenyl)but-3-enyl]aniline
CID 139240305

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile (CID 106263980) is 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile is N#CCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1.
What is the InChIKey of 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile?
The InChIKey is ZWGJFABBCONAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2/c17-14-7-8-15(18)13(16(14)19)11-21(10-4-9-20)12-5-2-1-3-6-12/h1-3,5-8H,4,10-11H2.
What are the key properties of 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile?
3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile has a molecular weight of 351.19 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 106263980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).