N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide

C20H20ClF6N3 — CID 142322821

IUPACN'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H20ClF6N3/c1-5-29(3)11-28-17-6-12(2)18(10-16(17)21)30(4)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h6-11H,5H2,1-4H3/b28-11+
InChIKeyPULLGMIRXWHOFK-IPBVOBEMSA-N
MW451.84 g/mol
LogP7.07
Rot. Bonds5

About N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142322821) has the molecular formula C20H20ClF6N3 and a molecular weight of 451.84 g/mol. Its IUPAC name is N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142322821
Molecular FormulaC20H20ClF6N3
Molecular Weight451.84 g/mol
Exact Mass451.12
IUPAC NameN'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H20ClF6N3/c1-5-29(3)11-28-17-6-12(2)18(10-16(17)21)30(4)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h6-11H,5H2,1-4H3/b28-11+
InChIKeyPULLGMIRXWHOFK-IPBVOBEMSA-N
XLogP7.07
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.84
LogP ≤ 57.07
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'}

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Related Compounds

N'-[2-chloro-5-methyl-4-[N-methyl-3-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322898
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N'-[2-chloro-5-methyl-4-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146381089
N'-[2,5-dimethyl-4-[N-methyl-2-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197787
N'-[2-chloro-5-methyl-4-[2-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197912
N-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-N-[(2,5-dimethylphenyl)methyl]formamide
CID 146381003
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154647616
N'-[4-(3-chloro-N-methylanilino)-2-fluoro-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 151658786
N'-[5-chloro-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 154647900
N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide (CID 142322821) is N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(N(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is PULLGMIRXWHOFK-IPBVOBEMSA-N. The full InChI is InChI=1S/C20H20ClF6N3/c1-5-29(3)11-28-17-6-12(2)18(10-16(17)21)30(4)15-8-13(19(22,23)24)7-14(9-15)20(25,26)27/h6-11H,5H2,1-4H3/b28-11+.
What are the key properties of N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 451.84 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-methyl-4-[N-methyl-3,5-bis(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142322821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).