N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

C21H24ClF3N2O — CID 66841118

IUPACN'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C
InChIInChI=1S/C21H24ClF3N2O/c1-6-27(5)12-26-19-11-17(21(23,24)25)20(9-14(19)4)28-15-7-8-18(22)16(10-15)13(2)3/h7-13H,6H2,1-5H3/b26-12+
InChIKeyCIDVDQBAZRSEAI-RPPGKUMJSA-N
MW412.88 g/mol
LogP7.19
Rot. Bonds6

About N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 66841118) has the molecular formula C21H24ClF3N2O and a molecular weight of 412.88 g/mol. Its IUPAC name is N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID66841118
Molecular FormulaC21H24ClF3N2O
Molecular Weight412.88 g/mol
Exact Mass412.15
IUPAC NameN'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C
InChIInChI=1S/C21H24ClF3N2O/c1-6-27(5)12-26-19-11-17(21(23,24)25)20(9-14(19)4)28-15-7-8-18(22)16(10-15)13(2)3/h7-13H,6H2,1-5H3/b26-12+
InChIKeyCIDVDQBAZRSEAI-RPPGKUMJSA-N
XLogP7.19
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 57.19
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-4-(2-fluorophenoxy)-5-methylphenyl)-N-ethyl-N-methylmethanimidamide
CID 124139885
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 9800254
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 9841322
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-cyanomethanimidamide
CID 9842179
N'-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-N,N-diethylmethanimidamide
CID 9863869
N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 10248439
N'-[4-[4-cyano-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 10362100
4-[4-Chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylaniline
CID 15544589
N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide
CID 22481216
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 22481240
N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 24905415
N-[2,5-dimethyl-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-piperidin-1-ylmethanimine
CID 51039122

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide (CID 66841118) is N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)(F)F)c(Oc2ccc(Cl)c(C(C)C)c2)cc1C.
What is the InChIKey of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is CIDVDQBAZRSEAI-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H24ClF3N2O/c1-6-27(5)12-26-19-11-17(21(23,24)25)20(9-14(19)4)28-15-7-8-18(22)16(10-15)13(2)3/h7-13H,6H2,1-5H3/b26-12+.
What are the key properties of N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 412.88 g/mol, XLogP of 7.19, 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-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 66841118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).