N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide

C22H20Cl3F3N4 — CID 144653115

IUPACN'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide
SMILESCCC(/N=C\N)Nc1c(C)cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C22H20Cl3F3N4/c1-3-19(31-11-30)32-21-12(2)6-13(7-15(21)10-29)4-5-16(22(26,27)28)14-8-17(23)20(25)18(24)9-14/h4-9,11,16,19,32H,3H2,1-2H3,(H2,30,31)/b5-4+
InChIKeyRRVHDDYICCEYHL-SNAWJCMRSA-N
MW503.78 g/mol
LogP7.32
Rot. Bonds7

About N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide

N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide (PubChem CID 144653115) has the molecular formula C22H20Cl3F3N4 and a molecular weight of 503.78 g/mol. Its IUPAC name is N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide.

Molecular Properties

Compound NameN'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide
PubChem CID144653115
Molecular FormulaC22H20Cl3F3N4
Molecular Weight503.78 g/mol
Exact Mass502.07
IUPAC NameN'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide
SMILESCCC(/N=C\N)Nc1c(C)cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C22H20Cl3F3N4/c1-3-19(31-11-30)32-21-12(2)6-13(7-15(21)10-29)4-5-16(22(26,27)28)14-8-17(23)20(25)18(24)9-14/h4-9,11,16,19,32H,3H2,1-2H3,(H2,30,31)/b5-4+
InChIKeyRRVHDDYICCEYHL-SNAWJCMRSA-N
XLogP7.32
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
CID 134225562
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
2-[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]-N-(2,2,2-trifluoroethyl)propanethioamide
CID 144653333
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
N'-[1-[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]imino-1-methylsulfonylbutan-2-yl]methanimidamide
CID 123410189
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
CID 126728562

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide?
The IUPAC name of N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide (CID 144653115) is N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide.
What is the SMILES notation for N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide?
The canonical SMILES for N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide is CCC(/N=C\N)Nc1c(C)cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C#N.
What is the InChIKey of N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide?
The InChIKey is RRVHDDYICCEYHL-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20Cl3F3N4/c1-3-19(31-11-30)32-21-12(2)6-13(7-15(21)10-29)4-5-16(22(26,27)28)14-8-17(23)20(25)18(24)9-14/h4-9,11,16,19,32H,3H2,1-2H3,(H2,30,31)/b5-4+.
What are the key properties of N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide?
N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide has a molecular weight of 503.78 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-cyano-6-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]anilino]propyl]methanimidamide is sourced from PubChem (CID 144653115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).