N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide

C18H19ClF3N3 — CID 142322913

IUPACN'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3N3/c1-5-24(3)10-23-16-6-11(2)17(9-13(16)19)25(4)12-7-14(20)18(22)15(21)8-12/h6-10H,5H2,1-4H3/b23-10+
InChIKeyXRLKWEKQXCUKHE-AUEPDCJTSA-N
MW369.82 g/mol
LogP5.45
Rot. Bonds5

About N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142322913) has the molecular formula C18H19ClF3N3 and a molecular weight of 369.82 g/mol. Its IUPAC name is N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142322913
Molecular FormulaC18H19ClF3N3
Molecular Weight369.82 g/mol
Exact Mass369.12
IUPAC NameN'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(N(C)c2cc(F)c(F)c(F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3N3/c1-5-24(3)10-23-16-6-11(2)17(9-13(16)19)25(4)12-7-14(20)18(22)15(21)8-12/h6-10H,5H2,1-4H3/b23-10+
InChIKeyXRLKWEKQXCUKHE-AUEPDCJTSA-N
XLogP5.45
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.82
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide (CID 142322913) is N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(N(C)c2cc(F)c(F)c(F)c2)cc1Cl.
What is the InChIKey of N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is XRLKWEKQXCUKHE-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H19ClF3N3/c1-5-24(3)10-23-16-6-11(2)17(9-13(16)19)25(4)12-7-14(20)18(22)15(21)8-12/h6-10H,5H2,1-4H3/b23-10+.
What are the key properties of N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 369.82 g/mol, XLogP of 5.45, 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-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).