2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

C11H4BrF4N3 — CID 168543303

IUPAC2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)c(C(F)(F)F)c1F
InChIInChI=1S/C11H4BrF4N3/c12-7-1-2-8(19-5-6(3-17)4-18)10(13)9(7)11(14,15)16/h1-2,5,19H
InChIKeyPNOFFGRYMNPGCL-UHFFFAOYSA-N
MW334.07 g/mol
LogP3.95
Rot. Bonds2

About 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543303) has the molecular formula C11H4BrF4N3 and a molecular weight of 334.07 g/mol. Its IUPAC name is 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168543303
Molecular FormulaC11H4BrF4N3
Molecular Weight334.07 g/mol
Exact Mass332.95
IUPAC Name2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Br)c(C(F)(F)F)c1F
InChIInChI=1S/C11H4BrF4N3/c12-7-1-2-8(19-5-6(3-17)4-18)10(13)9(7)11(14,15)16/h1-2,5,19H
InChIKeyPNOFFGRYMNPGCL-UHFFFAOYSA-N
XLogP3.95
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.07
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
2-[(4-cyano-2-fluoro-3-methylanilino)methylidene]propanedinitrile
CID 168541927
2-[[(8-bromoquinoxalin-5-yl)amino]methylidene]propanedinitrile
CID 168511884
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168543303) is 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Br)c(C(F)(F)F)c1F.
What is the InChIKey of 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is PNOFFGRYMNPGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF4N3/c12-7-1-2-8(19-5-6(3-17)4-18)10(13)9(7)11(14,15)16/h1-2,5,19H.
What are the key properties of 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 334.07 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).