2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile

C11H6ClFN4 — CID 3736377

IUPAC2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6H,16H2/b11-10?,17-6+
InChIKeyHNIDQTXEILTQGU-ZUPSGWBBSA-N
MW248.65 g/mol
LogP2.12
Rot. Bonds2

About 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile

2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile (PubChem CID 3736377) has the molecular formula C11H6ClFN4 and a molecular weight of 248.65 g/mol. Its IUPAC name is 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
PubChem CID3736377
Molecular FormulaC11H6ClFN4
Molecular Weight248.65 g/mol
Exact Mass248.03
IUPAC Name2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6H,16H2/b11-10?,17-6+
InChIKeyHNIDQTXEILTQGU-ZUPSGWBBSA-N
XLogP2.12
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-(2-chloro-6-fluorophenyl)-N-methylmethanimine
CID 18736702
(2R)-2-[(2-chloro-6-fluorophenyl)methylideneamino]-2-cyanoethanimidoyl cyanide
CID 7201568
(Z)-2-amino-3-[[2-chloro-4-(trifluoromethoxy)phenyl]methylideneamino]but-2-enedinitrile
CID 14210516
(Z)-2-[(2,6-dichlorophenyl)methylideneamino]-3-(2,2-dimethylpropylamino)but-2-enedinitrile
CID 2818859
3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-4-hydroxy-1,3-thiazole-2-thione
CID 91899200
(2,6-difluorophenyl)methylideneurea
CID 152634177
(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
CID 70420350
N-[(2-chloro-6-fluorophenyl)methylideneamino]-1,1-diphenylmethanimine
CID 2259065
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile (CID 3736377) is 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile is N#CC(N)=C(C#N)/N=C/c1c(F)cccc1Cl.
What is the InChIKey of 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile?
The InChIKey is HNIDQTXEILTQGU-ZUPSGWBBSA-N. The full InChI is InChI=1S/C11H6ClFN4/c12-8-2-1-3-9(13)7(8)6-17-11(5-15)10(16)4-14/h1-3,6H,16H2/b11-10?,17-6+.
What are the key properties of 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile?
2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile has a molecular weight of 248.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-chloro-6-fluorophenyl)methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 3736377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).