2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile

C19H11F3N4O — CID 168609850

IUPAC2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C19H11F3N4O/c1-12-8-16(27-15-4-2-14(3-5-15)19(20,21)22)6-7-17(12)26-18(11-25)13(9-23)10-24/h2-8,26H,1H3
InChIKeyQBVINYHDXMRGOY-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.04
Rot. Bonds4

About 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile

2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609850) has the molecular formula C19H11F3N4O and a molecular weight of 368.32 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168609850
Molecular FormulaC19H11F3N4O
Molecular Weight368.32 g/mol
Exact Mass368.09
IUPAC Name2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1NC(C#N)=C(C#N)C#N
InChIInChI=1S/C19H11F3N4O/c1-12-8-16(27-15-4-2-14(3-5-15)19(20,21)22)6-7-17(12)26-18(11-25)13(9-23)10-24/h2-8,26H,1H3
InChIKeyQBVINYHDXMRGOY-UHFFFAOYSA-N
XLogP5.04
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.04
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-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
N-[4-(4-cyanophenoxy)-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60578153
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]azanide
CID 154400720
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607940
N-[4-(4-bromophenoxy)-2-methylphenyl]-2-cyanoacetamide
CID 168521022
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
1-[2,6-dimethyl-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 67387269

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile (CID 168609850) is 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile is Cc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1NC(C#N)=C(C#N)C#N.
What is the InChIKey of 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is QBVINYHDXMRGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O/c1-12-8-16(27-15-4-2-14(3-5-15)19(20,21)22)6-7-17(12)26-18(11-25)13(9-23)10-24/h2-8,26H,1H3.
What are the key properties of 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile?
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 368.32 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).