2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile

C13H10F3N3O — CID 168543950

IUPAC2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-20-8-10-1-3-12(4-2-10)19-7-11(5-17)6-18/h1-4,7,19H,8-9H2
InChIKeyKZTCTEGQFOEOPD-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.11
Rot. Bonds5

About 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile

2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile (PubChem CID 168543950) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
PubChem CID168543950
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O/c14-13(15,16)9-20-8-10-1-3-12(4-2-10)19-7-11(5-17)6-18/h1-4,7,19H,8-9H2
InChIKeyKZTCTEGQFOEOPD-UHFFFAOYSA-N
XLogP3.11
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.11
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

N-methyl-1-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62443882
2-[[4-(pyridin-4-ylmethyl)anilino]methylidene]propanedinitrile
CID 17383264
2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[[4-(diethylaminomethyl)anilino]methylidene]propanedinitrile
CID 168542154
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168542112
2-[4-(2,2-dicyanoethenylamino)phenyl]-2-methylpropanoic acid
CID 168542488
2-[4-[3-(2,2,2-trifluoroethoxy)propylamino]phenyl]acetonitrile
CID 62301681
2-[[4-[(4-benzylpiperazin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168542496
3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile
CID 23151596
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24698396

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile (CID 168543950) is 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile?
The InChIKey is KZTCTEGQFOEOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O/c14-13(15,16)9-20-8-10-1-3-12(4-2-10)19-7-11(5-17)6-18/h1-4,7,19H,8-9H2.
What are the key properties of 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile?
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile has a molecular weight of 281.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).