2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile

C14H14FN3O — CID 168543446

IUPAC2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
SMILESCC(C)COc1c(F)cccc1NC=C(C#N)C#N
InChIInChI=1S/C14H14FN3O/c1-10(2)9-19-14-12(15)4-3-5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3
InChIKeyJTEGCOMZVZYYAQ-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.20
Rot. Bonds5

About 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile

2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile (PubChem CID 168543446) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
PubChem CID168543446
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile
SMILESCC(C)COc1c(F)cccc1NC=C(C#N)C#N
InChIInChI=1S/C14H14FN3O/c1-10(2)9-19-14-12(15)4-3-5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3
InChIKeyJTEGCOMZVZYYAQ-UHFFFAOYSA-N
XLogP3.20
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.20
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-[3-fluoro-2-(2-methylpropoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608588
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
N-(2-ethoxy-3-fluorophenyl)formamide
CID 168653296
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
1-[2-fluoro-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608730
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
CID 168541826
2-[[2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168541308
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
1-[2-[(tert-butylamino)methyl]-6-fluorophenoxy]propan-2-ol
CID 112610710

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile (CID 168543446) is 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile is CC(C)COc1c(F)cccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile?
The InChIKey is JTEGCOMZVZYYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-10(2)9-19-14-12(15)4-3-5-13(14)18-8-11(6-16)7-17/h3-5,8,10,18H,9H2,1-2H3.
What are the key properties of 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile?
2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile has a molecular weight of 259.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-2-(2-methylpropoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).