2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

C17H10FN5O — CID 168609787

IUPAC2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C17H10FN5O/c18-15-7-13(23-16(10-21)12(8-19)9-20)4-5-17(15)24-11-14-3-1-2-6-22-14/h1-7,23H,11H2
InChIKeyMULNYUOYEURNOL-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile

2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609787) has the molecular formula C17H10FN5O and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609787
Molecular FormulaC17H10FN5O
Molecular Weight319.30 g/mol
Exact Mass319.09
IUPAC Name2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(OCc2ccccn2)c(F)c1
InChIInChI=1S/C17H10FN5O/c18-15-7-13(23-16(10-21)12(8-19)9-20)4-5-17(15)24-11-14-3-1-2-6-22-14/h1-7,23H,11H2
InChIKeyMULNYUOYEURNOL-UHFFFAOYSA-N
XLogP3.04
TPSA105.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 168523388
N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydroxy-3-methylbutanamide
CID 166253172
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748
4-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]butanamide;dihydrochloride
CID 119898314
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811
N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 71865991
1-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119898305
4-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086111
1-amino-N-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119898304
2-[3-fluoro-4-(oxan-4-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608747
1-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122086116
3-fluoro-4-(pyridin-2-ylmethoxy)aniline;dihydrochloride
CID 75530160

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile (CID 168609787) is 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(OCc2ccccn2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is MULNYUOYEURNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O/c18-15-7-13(23-16(10-21)12(8-19)9-20)4-5-17(15)24-11-14-3-1-2-6-22-14/h1-7,23H,11H2.
What are the key properties of 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 319.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).