2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C12H4ClF3N4 — CID 168600544

IUPAC2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H4ClF3N4/c13-9-2-1-8(12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyPRSISMFFDGQWEF-UHFFFAOYSA-N
MW296.64 g/mol
LogP3.60
Rot. Bonds2

About 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168600544) has the molecular formula C12H4ClF3N4 and a molecular weight of 296.64 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168600544
Molecular FormulaC12H4ClF3N4
Molecular Weight296.64 g/mol
Exact Mass296.01
IUPAC Name2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H4ClF3N4/c13-9-2-1-8(12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyPRSISMFFDGQWEF-UHFFFAOYSA-N
XLogP3.60
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.64
LogP ≤ 53.60
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-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608491
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607940
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyanocyclopropane-1-carboxamide
CID 80599070
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168600544) is 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is PRSISMFFDGQWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF3N4/c13-9-2-1-8(12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H.
What are the key properties of 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 296.64 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168600544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).