2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile

C17H12FN3O2 — CID 168543016

IUPAC2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(Oc2ccc(NC=C(C#N)C#N)cc2F)cc1
InChIInChI=1S/C17H12FN3O2/c1-22-14-3-5-15(6-4-14)23-17-7-2-13(8-16(17)18)21-11-12(9-19)10-20/h2-8,11,21H,1H3
InChIKeyRLYMGHDBGLVSOO-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.97
Rot. Bonds5

About 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile

2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile (PubChem CID 168543016) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
PubChem CID168543016
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
SMILESCOc1ccc(Oc2ccc(NC=C(C#N)C#N)cc2F)cc1
InChIInChI=1S/C17H12FN3O2/c1-22-14-3-5-15(6-4-14)23-17-7-2-13(8-16(17)18)21-11-12(9-19)10-20/h2-8,11,21H,1H3
InChIKeyRLYMGHDBGLVSOO-UHFFFAOYSA-N
XLogP3.97
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
CID 168542394
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
2-[[4-(4-chlorophenoxy)-3-(hydroxymethyl)anilino]methylidene]propanedinitrile
CID 168543610
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
2-[[4-(2,4-dimethoxyphenyl)anilino]methylidene]propanedinitrile
CID 168544265
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168541647
2-fluoro-1-(4-fluorophenoxy)-4-methoxybenzene
CID 174755555
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
CID 168542480
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[[4-(3-methoxyphenyl)anilino]methylidene]propanedinitrile
CID 168542114

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile (CID 168543016) is 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile is COc1ccc(Oc2ccc(NC=C(C#N)C#N)cc2F)cc1.
What is the InChIKey of 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
The InChIKey is RLYMGHDBGLVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-22-14-3-5-15(6-4-14)23-17-7-2-13(8-16(17)18)21-11-12(9-19)10-20/h2-8,11,21H,1H3.
What are the key properties of 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile?
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile has a molecular weight of 309.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).