2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

C17H9Br2FN2O — CID 4032159

IUPAC2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Br)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H9Br2FN2O/c18-14-6-11(5-12(8-21)9-22)7-15(19)17(14)23-10-13-3-1-2-4-16(13)20/h1-7H,10H2
InChIKeyPMINKANWFAAHHM-UHFFFAOYSA-N
MW436.08 g/mol
LogP5.36
Rot. Bonds4

About 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 4032159) has the molecular formula C17H9Br2FN2O and a molecular weight of 436.08 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID4032159
Molecular FormulaC17H9Br2FN2O
Molecular Weight436.08 g/mol
Exact Mass433.91
IUPAC Name2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Br)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H9Br2FN2O/c18-14-6-11(5-12(8-21)9-22)7-15(19)17(14)23-10-13-3-1-2-4-16(13)20/h1-7H,10H2
InChIKeyPMINKANWFAAHHM-UHFFFAOYSA-N
XLogP5.36
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.08
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395949
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534184
(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126246995
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071
methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 90642991
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739433
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile (CID 4032159) is 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(Br)c(OCc2ccccc2F)c(Br)c1.
What is the InChIKey of 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is PMINKANWFAAHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2FN2O/c18-14-6-11(5-12(8-21)9-22)7-15(19)17(14)23-10-13-3-1-2-4-16(13)20/h1-7H,10H2.
What are the key properties of 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 436.08 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 4032159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).