2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile

C11H6F3N3O — CID 27296814

IUPAC2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C11H6F3N3O/c12-11(13,14)18-10-4-2-1-3-9(10)17-7-8(5-15)6-16/h1-4,7,17H
InChIKeyLDVTUXWZJDNACW-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.93
Rot. Bonds3

About 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile

2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile (PubChem CID 27296814) has the molecular formula C11H6F3N3O and a molecular weight of 253.18 g/mol. Its IUPAC name is 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
PubChem CID27296814
Molecular FormulaC11H6F3N3O
Molecular Weight253.18 g/mol
Exact Mass253.05
IUPAC Name2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C11H6F3N3O/c12-11(13,14)18-10-4-2-1-3-9(10)17-7-8(5-15)6-16/h1-4,7,17H
InChIKeyLDVTUXWZJDNACW-UHFFFAOYSA-N
XLogP2.93
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.93
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-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[[2-(methoxymethoxy)anilino]methylidene]propanedinitrile
CID 168542135
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]aniline
CID 87491554
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 57474553
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
N-iodo-2-(trifluoromethoxy)aniline
CID 145093219
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile (CID 27296814) is 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is LDVTUXWZJDNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O/c12-11(13,14)18-10-4-2-1-3-9(10)17-7-8(5-15)6-16/h1-4,7,17H.
What are the key properties of 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile?
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 253.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 27296814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).