1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide

C15H8Cl2F3N5 — CID 70614495

IUPAC1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide
SMILESN#CC(=NNc1ccc(Cl)c(Cl)c1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8Cl2F3N5/c16-12-6-5-11(7-13(12)17)23-25-14(8-21)24-22-10-3-1-9(2-4-10)15(18,19)20/h1-7,23H/b24-22+,25-14?
InChIKeyBXSJDVGQQIXHBK-DQFHWOCPSA-N
MW386.16 g/mol
LogP6.05
Rot. Bonds3

About 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide

1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide (PubChem CID 70614495) has the molecular formula C15H8Cl2F3N5 and a molecular weight of 386.16 g/mol. Its IUPAC name is 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide.

Molecular Properties

Compound Name1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide
PubChem CID70614495
Molecular FormulaC15H8Cl2F3N5
Molecular Weight386.16 g/mol
Exact Mass385.01
IUPAC Name1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide
SMILESN#CC(=NNc1ccc(Cl)c(Cl)c1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8Cl2F3N5/c16-12-6-5-11(7-13(12)17)23-25-14(8-21)24-22-10-3-1-9(2-4-10)15(18,19)20/h1-7,23H/b24-22+,25-14?
InChIKeyBXSJDVGQQIXHBK-DQFHWOCPSA-N
XLogP6.05
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.16
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate
CID 173356280
1-cyano-N'-(4-methylanilino)-N-(4-methylphenyl)iminomethanimidamide
CID 13482019
1-cyano-N'-(4-methoxyanilino)-N-(4-methoxyphenyl)iminomethanimidamide
CID 3914053
2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
CID 169340160
4-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)aniline
CID 10549082
2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
2-cyclopropyl-N-(3,4-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 2818912
methyl (2Z)-2-[[2-chloro-5-(trifluoromethyl)phenyl]hydrazinylidene]-2-cyanoacetate
CID 138395565
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108859834
2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341832

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide?
The IUPAC name of 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide (CID 70614495) is 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide.
What is the SMILES notation for 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide?
The canonical SMILES for 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide is N#CC(=NNc1ccc(Cl)c(Cl)c1)/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide?
The InChIKey is BXSJDVGQQIXHBK-DQFHWOCPSA-N. The full InChI is InChI=1S/C15H8Cl2F3N5/c16-12-6-5-11(7-13(12)17)23-25-14(8-21)24-22-10-3-1-9(2-4-10)15(18,19)20/h1-7,23H/b24-22+,25-14?.
What are the key properties of 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide?
1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide has a molecular weight of 386.16 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide is sourced from PubChem (CID 70614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).