2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile

C12H10FN3O — CID 168543731

IUPAC2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
SMILESCCOc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H10FN3O/c1-2-17-12-4-3-10(13)5-11(12)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3
InChIKeyQPHOMSCBLPLEJS-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.57
Rot. Bonds4

About 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile

2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile (PubChem CID 168543731) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
PubChem CID168543731
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
SMILESCCOc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C12H10FN3O/c1-2-17-12-4-3-10(13)5-11(12)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3
InChIKeyQPHOMSCBLPLEJS-UHFFFAOYSA-N
XLogP2.57
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
CID 168543435
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
2-ethoxy-5-fluoro-N-methylaniline
CID 82268266
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
(2-ethoxy-5-fluorophenyl)thiourea
CID 169358343
2-[(2-bromo-6-ethoxyanilino)methylidene]propanedinitrile
CID 168542186
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile (CID 168543731) is 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile is CCOc1ccc(F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile?
The InChIKey is QPHOMSCBLPLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-2-17-12-4-3-10(13)5-11(12)16-8-9(6-14)7-15/h3-5,8,16H,2H2,1H3.
What are the key properties of 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile?
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile has a molecular weight of 231.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).