2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C15H14F4N2O — CID 5073617

IUPAC2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H14F4N2O/c1-14(2,3)13(22)9(7-20)8-21-12-5-4-10(16)6-11(12)15(17,18)19/h4-6,8,21H,1-3H3
InChIKeyNKENTVXXQAWQEV-UHFFFAOYSA-N
MW314.28 g/mol
LogP4.28
Rot. Bonds3

About 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 5073617) has the molecular formula C15H14F4N2O and a molecular weight of 314.28 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID5073617
Molecular FormulaC15H14F4N2O
Molecular Weight314.28 g/mol
Exact Mass314.10
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=CNc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H14F4N2O/c1-14(2,3)13(22)9(7-20)8-21-12-5-4-10(16)6-11(12)15(17,18)19/h4-6,8,21H,1-3H3
InChIKeyNKENTVXXQAWQEV-UHFFFAOYSA-N
XLogP4.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
(Z)-N-acetyl-N-(4-aminophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108818856
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862795
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850545
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845728
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 5073617) is 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=CNc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is NKENTVXXQAWQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O/c1-14(2,3)13(22)9(7-20)8-21-12-5-4-10(16)6-11(12)15(17,18)19/h4-6,8,21H,1-3H3.
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 314.28 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 5073617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).