N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide

C20H15Cl2F6N3 — CID 129059775

IUPACN'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide
SMILESC=N/C=N\N(C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15Cl2F6N3/c1-29-11-30-31(2)18-6-4-12(7-17(18)20(26,27)28)3-5-16(19(23,24)25)13-8-14(21)10-15(22)9-13/h3-11,16H,1H2,2H3/b5-3+,30-11-
InChIKeyKHGUBGHNUMTHQI-GQXNZLBCSA-N
MW482.26 g/mol
LogP7.45
Rot. Bonds6

About N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide

N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide (PubChem CID 129059775) has the molecular formula C20H15Cl2F6N3 and a molecular weight of 482.26 g/mol. Its IUPAC name is N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide.

Molecular Properties

Compound NameN'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide
PubChem CID129059775
Molecular FormulaC20H15Cl2F6N3
Molecular Weight482.26 g/mol
Exact Mass481.05
IUPAC NameN'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide
SMILESC=N/C=N\N(C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H15Cl2F6N3/c1-29-11-30-31(2)18-6-4-12(7-17(18)20(26,27)28)3-5-16(19(23,24)25)13-8-14(21)10-15(22)9-13/h3-11,16H,1H2,2H3/b5-3+,30-11-
InChIKeyKHGUBGHNUMTHQI-GQXNZLBCSA-N
XLogP7.45
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.26
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide?
The IUPAC name of N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide (CID 129059775) is N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide is C=N/C=N\N(C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide?
The InChIKey is KHGUBGHNUMTHQI-GQXNZLBCSA-N. The full InChI is InChI=1S/C20H15Cl2F6N3/c1-29-11-30-31(2)18-6-4-12(7-17(18)20(26,27)28)3-5-16(19(23,24)25)13-8-14(21)10-15(22)9-13/h3-11,16H,1H2,2H3/b5-3+,30-11-.
What are the key properties of N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide?
N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide has a molecular weight of 482.26 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-methyl-2-(trifluoromethyl)anilino]-N-methylidenemethanimidamide is sourced from PubChem (CID 129059775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).