2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide

C19H16Cl2F3N5 — CID 144653016

IUPAC2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C/N
InChIInChI=1S/C19H16Cl2F3N5/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(29-10-28-9-25)15(5-11)18(26)27/h1-10,16H,(H3,26,27)(H2,25,28,29)/b3-1+
InChIKeyVDZPXSURRUZSIS-HNQUOIGGSA-N
MW442.27 g/mol
LogP5.28
Rot. Bonds6

About 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide

2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide (PubChem CID 144653016) has the molecular formula C19H16Cl2F3N5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide
PubChem CID144653016
Molecular FormulaC19H16Cl2F3N5
Molecular Weight442.27 g/mol
Exact Mass441.07
IUPAC Name2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C/N
InChIInChI=1S/C19H16Cl2F3N5/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(29-10-28-9-25)15(5-11)18(26)27/h1-10,16H,(H3,26,27)(H2,25,28,29)/b3-1+
InChIKeyVDZPXSURRUZSIS-HNQUOIGGSA-N
XLogP5.28
TPSA100.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethylidene)-N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-pyridin-4-ylphenyl]methanimidamide
CID 134217870
[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanamine
CID 86675181
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 89308781
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N'-(pyrimidin-5-ylmethyl)benzenecarboximidamide
CID 123863503
N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
CID 134225562
4-[2-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide
CID 138701963
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(pyrimidin-5-ylmethyl)benzenecarboximidate
CID 144653074
N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide
CID 123410189
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732

Frequently Asked Questions

What is the IUPAC name of 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide?
The IUPAC name of 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide (CID 144653016) is 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide?
The canonical SMILES for 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1/N=C/N=C/N.
What is the InChIKey of 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide?
The InChIKey is VDZPXSURRUZSIS-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5/c20-13-6-12(7-14(21)8-13)16(19(22,23)24)3-1-11-2-4-17(29-10-28-9-25)15(5-11)18(26)27/h1-10,16H,(H3,26,27)(H2,25,28,29)/b3-1+.
What are the key properties of 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide?
2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide has a molecular weight of 442.27 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(aminomethylideneamino)methylideneamino]-5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 144653016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).