2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C13H6BrF3N4O — CID 168607528

IUPAC2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1c(Br)cc(NC(C#N)=C(C#N)C#N)cc1C(F)(F)F
InChIInChI=1S/C13H6BrF3N4O/c1-22-12-9(13(15,16)17)2-8(3-10(12)14)21-11(6-20)7(4-18)5-19/h2-3,21H,1H3
InChIKeyOKEOGQBSEIKGIV-UHFFFAOYSA-N
MW371.12 g/mol
LogP3.71
Rot. Bonds3

About 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607528) has the molecular formula C13H6BrF3N4O and a molecular weight of 371.12 g/mol. Its IUPAC name is 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607528
Molecular FormulaC13H6BrF3N4O
Molecular Weight371.12 g/mol
Exact Mass369.97
IUPAC Name2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESCOc1c(Br)cc(NC(C#N)=C(C#N)C#N)cc1C(F)(F)F
InChIInChI=1S/C13H6BrF3N4O/c1-22-12-9(13(15,16)17)2-8(3-10(12)14)21-11(6-20)7(4-18)5-19/h2-3,21H,1H3
InChIKeyOKEOGQBSEIKGIV-UHFFFAOYSA-N
XLogP3.71
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.12
LogP ≤ 53.71
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-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609701
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
3-bromo-5-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606279
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129
N-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370825
2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168610676
2-[2-bromo-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606224
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607528) is 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is COc1c(Br)cc(NC(C#N)=C(C#N)C#N)cc1C(F)(F)F.
What is the InChIKey of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is OKEOGQBSEIKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N4O/c1-22-12-9(13(15,16)17)2-8(3-10(12)14)21-11(6-20)7(4-18)5-19/h2-3,21H,1H3.
What are the key properties of 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 371.12 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-methoxy-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).