(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile

C12H6ClF3N4O — CID 14210516

IUPAC(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N4O/c13-9-3-8(21-12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10-,20-6+
InChIKeyDZJXYEOTEYQLCP-MUVOTPMTSA-N
MW314.65 g/mol
LogP2.87
Rot. Bonds3

About (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 14210516) has the molecular formula C12H6ClF3N4O and a molecular weight of 314.65 g/mol. Its IUPAC name is (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
PubChem CID14210516
Molecular FormulaC12H6ClF3N4O
Molecular Weight314.65 g/mol
Exact Mass314.02
IUPAC Name(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N4O/c13-9-3-8(21-12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10-,20-6+
InChIKeyDZJXYEOTEYQLCP-MUVOTPMTSA-N
XLogP2.87
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[(2,4-dichlorophenyl)methylideneamino]but-2-enedinitrile
CID 2737740
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535
2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile
CID 158026407
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456006
(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
CID 70420350
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
CID 170479175
2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 168591591
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
CID 91093916
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile (CID 14210516) is (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)/N=C/c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is DZJXYEOTEYQLCP-MUVOTPMTSA-N. The full InChI is InChI=1S/C12H6ClF3N4O/c13-9-3-8(21-12(14,15)16)2-1-7(9)6-20-11(5-18)10(19)4-17/h1-3,6H,19H2/b11-10-,20-6+.
What are the key properties of (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 314.65 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 14210516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).