N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C22H28ClFN2O — CID 68586877

IUPACN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(CF)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H28ClFN2O/c1-7-26(6)14-25-20-11-16(13-24)21(10-15(20)2)27-17-8-9-19(23)18(12-17)22(3,4)5/h8-12,14H,7,13H2,1-6H3/b25-14+
InChIKeyJTIMDUCTUJWQOD-AFUMVMLFSA-N
MW390.93 g/mol
LogP6.82
Rot. Bonds6

About N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68586877) has the molecular formula C22H28ClFN2O and a molecular weight of 390.93 g/mol. Its IUPAC name is N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68586877
Molecular FormulaC22H28ClFN2O
Molecular Weight390.93 g/mol
Exact Mass390.19
IUPAC NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(CF)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H28ClFN2O/c1-7-26(6)14-25-20-11-16(13-24)21(10-15(20)2)27-17-8-9-19(23)18(12-17)22(3,4)5/h8-12,14H,7,13H2,1-6H3/b25-14+
InChIKeyJTIMDUCTUJWQOD-AFUMVMLFSA-N
XLogP6.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.93
LogP ≤ 56.82
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-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)phenyl]methoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 57814408
N'-[4-(3-tert-butylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214383
N'-[2,5-dimethyl-4-[4-methyl-3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214387
N'-[2,5-dimethyl-4-[3-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 58214388

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 68586877) is N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(CF)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C.
What is the InChIKey of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is JTIMDUCTUJWQOD-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H28ClFN2O/c1-7-26(6)14-25-20-11-16(13-24)21(10-15(20)2)27-17-8-9-19(23)18(12-17)22(3,4)5/h8-12,14H,7,13H2,1-6H3/b25-14+.
What are the key properties of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 390.93 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(fluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68586877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).