2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile

C11H4BrF4N3O2 — CID 168544860

IUPAC2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)c(F)c(OC(F)(F)F)c1O
InChIInChI=1S/C11H4BrF4N3O2/c12-6-1-7(19-4-5(2-17)3-18)9(20)10(8(6)13)21-11(14,15)16/h1,4,19-20H
InChIKeyQADYRBRCUAXVGZ-UHFFFAOYSA-N
MW366.07 g/mol
LogP3.54
Rot. Bonds3

About 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile

2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168544860) has the molecular formula C11H4BrF4N3O2 and a molecular weight of 366.07 g/mol. Its IUPAC name is 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
PubChem CID168544860
Molecular FormulaC11H4BrF4N3O2
Molecular Weight366.07 g/mol
Exact Mass364.94
IUPAC Name2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)c(F)c(OC(F)(F)F)c1O
InChIInChI=1S/C11H4BrF4N3O2/c12-6-1-7(19-4-5(2-17)3-18)9(20)10(8(6)13)21-11(14,15)16/h1,4,19-20H
InChIKeyQADYRBRCUAXVGZ-UHFFFAOYSA-N
XLogP3.54
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide
CID 168523660
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile (CID 168544860) is 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Br)c(F)c(OC(F)(F)F)c1O.
What is the InChIKey of 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is QADYRBRCUAXVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF4N3O2/c12-6-1-7(19-4-5(2-17)3-18)9(20)10(8(6)13)21-11(14,15)16/h1,4,19-20H.
What are the key properties of 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 366.07 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).