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

C22H27ClF2N2O — CID 58214465

IUPACN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H27ClF2N2O/c1-7-27(6)13-26-19-12-16(21(24)25)20(10-14(19)2)28-15-8-9-18(23)17(11-15)22(3,4)5/h8-13,21H,7H2,1-6H3/b26-13+
InChIKeyRKSTUUVFSNWCHH-LGJNPRDNSA-N
MW408.92 g/mol
LogP7.29
Rot. Bonds6

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

N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214465) has the molecular formula C22H27ClF2N2O and a molecular weight of 408.92 g/mol. Its IUPAC name is N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214465
Molecular FormulaC22H27ClF2N2O
Molecular Weight408.92 g/mol
Exact Mass408.18
IUPAC NameN'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C
InChIInChI=1S/C22H27ClF2N2O/c1-7-27(6)13-26-19-12-16(21(24)25)20(10-14(19)2)28-15-8-9-18(23)17(11-15)22(3,4)5/h8-13,21H,7H2,1-6H3/b26-13+
InChIKeyRKSTUUVFSNWCHH-LGJNPRDNSA-N
XLogP7.29
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.92
LogP ≤ 57.29
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-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214465) is N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)F)c(Oc2ccc(Cl)c(C(C)(C)C)c2)cc1C.
What is the InChIKey of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is RKSTUUVFSNWCHH-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H27ClF2N2O/c1-7-27(6)13-26-19-12-16(21(24)25)20(10-14(19)2)28-15-8-9-18(23)17(11-15)22(3,4)5/h8-13,21H,7H2,1-6H3/b26-13+.
What are the key properties of N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(3-tert-butyl-4-chlorophenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 408.92 g/mol, XLogP of 7.29, 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-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).