N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C20H22ClF3N2O — CID 126642633

IUPACN'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(CC(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22ClF3N2O/c1-5-26(4)12-25-18-8-14(3)19(9-13(18)2)27-16-6-7-17(21)15(10-16)11-20(22,23)24/h6-10,12H,5,11H2,1-4H3/b25-12+
InChIKeyNRYYHWSQXUFAEV-BRJLIKDPSA-N
MW398.86 g/mol
LogP6.47
Rot. Bonds6

About N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 126642633) has the molecular formula C20H22ClF3N2O and a molecular weight of 398.86 g/mol. Its IUPAC name is N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID126642633
Molecular FormulaC20H22ClF3N2O
Molecular Weight398.86 g/mol
Exact Mass398.14
IUPAC NameN'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(CC(F)(F)F)c2)cc1C
InChIInChI=1S/C20H22ClF3N2O/c1-5-26(4)12-25-18-8-14(3)19(9-13(18)2)27-16-6-7-17(21)15(10-16)11-20(22,23)24/h6-10,12H,5,11H2,1-4H3/b25-12+
InChIKeyNRYYHWSQXUFAEV-BRJLIKDPSA-N
XLogP6.47
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.86
LogP ≤ 56.47
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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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 126642633) is N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(CC(F)(F)F)c2)cc1C.
What is the InChIKey of N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NRYYHWSQXUFAEV-BRJLIKDPSA-N. The full InChI is InChI=1S/C20H22ClF3N2O/c1-5-26(4)12-25-18-8-14(3)19(9-13(18)2)27-16-6-7-17(21)15(10-16)11-20(22,23)24/h6-10,12H,5,11H2,1-4H3/b25-12+.
What are the key properties of N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 398.86 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 126642633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).