2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile

C18H10F5N3O2 — CID 168545196

IUPAC2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
SMILESCOc1ccc(NC=C(C#N)C#N)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C18H10F5N3O2/c1-27-15-3-2-12(26-9-10(7-24)8-25)6-16(15)28-17-13(19)4-11(5-14(17)20)18(21,22)23/h2-6,9,26H,1H3
InChIKeyKPRCNYIWRWBRKT-UHFFFAOYSA-N
MW395.29 g/mol
LogP5.13
Rot. Bonds5

About 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile

2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile (PubChem CID 168545196) has the molecular formula C18H10F5N3O2 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
PubChem CID168545196
Molecular FormulaC18H10F5N3O2
Molecular Weight395.29 g/mol
Exact Mass395.07
IUPAC Name2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
SMILESCOc1ccc(NC=C(C#N)C#N)cc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C18H10F5N3O2/c1-27-15-3-2-12(26-9-10(7-24)8-25)6-16(15)28-17-13(19)4-11(5-14(17)20)18(21,22)23/h2-6,9,26H,1H3
InChIKeyKPRCNYIWRWBRKT-UHFFFAOYSA-N
XLogP5.13
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 55.13
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-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
CID 168545186
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]formamide
CID 168651705
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[(2,6-difluoro-3-methoxyanilino)methylidene]propanedinitrile
CID 168542480
(1Z)-2-amino-N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979874
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile (CID 168545196) is 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile is COc1ccc(NC=C(C#N)C#N)cc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile?
The InChIKey is KPRCNYIWRWBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N3O2/c1-27-15-3-2-12(26-9-10(7-24)8-25)6-16(15)28-17-13(19)4-11(5-14(17)20)18(21,22)23/h2-6,9,26H,1H3.
What are the key properties of 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile?
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile has a molecular weight of 395.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).