(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C16H14F6N2O — CID 2819446

IUPAC(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O/c1-14(2,3)13(25)9(7-23)8-24-12-5-10(15(17,18)19)4-11(6-12)16(20,21)22/h4-6,8,24H,1-3H3/b9-8+
InChIKeyXXBMPIGTVYBRKO-CMDGGOBGSA-N
MW364.29 g/mol
LogP5.16
Rot. Bonds3

About (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2819446) has the molecular formula C16H14F6N2O and a molecular weight of 364.29 g/mol. Its IUPAC name is (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID2819446
Molecular FormulaC16H14F6N2O
Molecular Weight364.29 g/mol
Exact Mass364.10
IUPAC Name(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N2O/c1-14(2,3)13(25)9(7-23)8-24-12-5-10(15(17,18)19)4-11(6-12)16(20,21)22/h4-6,8,24H,1-3H3/b9-8+
InChIKeyXXBMPIGTVYBRKO-CMDGGOBGSA-N
XLogP5.16
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.29
LogP ≤ 55.16
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

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 5073617
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
CID 134100309
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
(Z)-3-[3,5-bis(trifluoromethyl)anilino]-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837131
ethyl (E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoate
CID 2150064
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[3,5-bis(trifluoromethyl)anilino]prop-2-enenitrile
CID 108832676
[(E)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enoyl]carbamic acid
CID 90197114
(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6378552
4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
CID 53413452
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
N-[3,5-bis(trifluoromethyl)phenyl]formamide
CID 11322837

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2819446) is (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is XXBMPIGTVYBRKO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14F6N2O/c1-14(2,3)13(25)9(7-23)8-24-12-5-10(15(17,18)19)4-11(6-12)16(20,21)22/h4-6,8,24H,1-3H3/b9-8+.
What are the key properties of (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 364.29 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2819446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).