2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile

C15H16FN3O — CID 168543435

IUPAC2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
SMILESCCC(CC)Oc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C15H16FN3O/c1-3-13(4-2)20-15-6-5-12(16)7-14(15)19-10-11(8-17)9-18/h5-7,10,13,19H,3-4H2,1-2H3
InChIKeyVCOMSICENWRRTD-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.74
Rot. Bonds6

About 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile

2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile (PubChem CID 168543435) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
PubChem CID168543435
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile
SMILESCCC(CC)Oc1ccc(F)cc1NC=C(C#N)C#N
InChIInChI=1S/C15H16FN3O/c1-3-13(4-2)20-15-6-5-12(16)7-14(15)19-10-11(8-17)9-18/h5-7,10,13,19H,3-4H2,1-2H3
InChIKeyVCOMSICENWRRTD-UHFFFAOYSA-N
XLogP3.74
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.74
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-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
2-[(5-fluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541263
1-chloro-3-(5-fluoro-2-pentan-3-yloxyanilino)propan-2-ol
CID 168638738
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[[5-fluoro-2-(2-methoxyethylamino)anilino]methylidene]propanedinitrile
CID 168543825
2-[[5-chloro-2-(3-fluorophenoxy)anilino]methylidene]propanedinitrile
CID 168544169
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile (CID 168543435) is 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile is CCC(CC)Oc1ccc(F)cc1NC=C(C#N)C#N.
What is the InChIKey of 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile?
The InChIKey is VCOMSICENWRRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-3-13(4-2)20-15-6-5-12(16)7-14(15)19-10-11(8-17)9-18/h5-7,10,13,19H,3-4H2,1-2H3.
What are the key properties of 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile?
2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile has a molecular weight of 273.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-pentan-3-yloxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).