2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

Name: 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₇F₄N₃O — CID 168544118

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

SMILESCOc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F

InChIInChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3

InChIKeyPYPKFVHEFYAKHV-UHFFFAOYSA-N

MW285.20 g/mol

LogP3.20

Rot. Bonds3

About 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168544118) has the molecular formula C₁₂H₇F₄N₃O and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name	2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID	168544118
Molecular Formula	C₁₂H₇F₄N₃O
Molecular Weight	285.20 g/mol
Exact Mass	285.05
IUPAC Name	2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILES	COc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F
InChI	InChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3
InChIKey	PYPKFVHEFYAKHV-UHFFFAOYSA-N
XLogP	3.20
TPSA	68.84 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.20
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168544118) is 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is COc1c(NC=C(C#N)C#N)cc(F)cc1C(F)(F)F.

What is the InChIKey of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?

The InChIKey is PYPKFVHEFYAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4N3O/c1-20-11-9(12(14,15)16)2-8(13)3-10(11)19-6-7(4-17)5-18/h2-3,6,19H,1H3.

What are the key properties of 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile?

2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 285.20 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 168544118 — identifiers, structure, computed properties (public domain)

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