(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile

C18H7Cl2F6N5O — CID 88503015

IUPAC(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C18H7Cl2F6N5O/c19-11-1-9(17(21,22)23)2-12(20)16(11)31-7-8(6-30-14(5-28)13(29)4-27)10(3-15(31)32)18(24,25)26/h1-3,6-7H,29H2/b14-13-,30-6+
InChIKeyXMQGHYREQUOFMF-SZEJNQPISA-N
MW494.18 g/mol
LogP4.82
Rot. Bonds3

About (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile (PubChem CID 88503015) has the molecular formula C18H7Cl2F6N5O and a molecular weight of 494.18 g/mol. Its IUPAC name is (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile
PubChem CID88503015
Molecular FormulaC18H7Cl2F6N5O
Molecular Weight494.18 g/mol
Exact Mass492.99
IUPAC Name(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)/N=C/c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C18H7Cl2F6N5O/c19-11-1-9(17(21,22)23)2-12(20)16(11)31-7-8(6-30-14(5-28)13(29)4-27)10(3-15(31)32)18(24,25)26/h1-3,6-7H,29H2/b14-13-,30-6+
InChIKeyXMQGHYREQUOFMF-SZEJNQPISA-N
XLogP4.82
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]but-2-enedinitrile
CID 67863005
2-amino-3-[2-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]triazol-4-yl]ethylideneamino]but-2-enedinitrile
CID 54182175
(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
CID 14210516
2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
CID 3736377
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-2-one
CID 57152633
[[2-chloro-4,6-bis(trifluoromethyl)phenyl]methylideneamino]urea
CID 168532972
2-chloro-N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,2-difluoroethanimidamide
CID 15906753
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
CID 22418441
methyl 3-amino-1-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549842
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile (CID 88503015) is (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile is N#C/C(N)=C(C#N)/N=C/c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)cc1C(F)(F)F.
What is the InChIKey of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile?
The InChIKey is XMQGHYREQUOFMF-SZEJNQPISA-N. The full InChI is InChI=1S/C18H7Cl2F6N5O/c19-11-1-9(17(21,22)23)2-12(20)16(11)31-7-8(6-30-14(5-28)13(29)4-27)10(3-15(31)32)18(24,25)26/h1-3,6-7H,29H2/b14-13-,30-6+.
What are the key properties of (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile has a molecular weight of 494.18 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 88503015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).