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

C21H26F2N2O — CID 68588934

IUPACN'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)C)c2)cc1C
InChIInChI=1S/C21H26F2N2O/c1-6-25(5)13-24-19-12-18(21(22)23)20(10-15(19)4)26-17-9-7-8-16(11-17)14(2)3/h7-14,21H,6H2,1-5H3/b24-13+
InChIKeyBYIWAJYMYGORJR-ZMOGYAJESA-N
MW360.45 g/mol
LogP6.46
Rot. Bonds7

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

N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68588934) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68588934
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)C)c2)cc1C
InChIInChI=1S/C21H26F2N2O/c1-6-25(5)13-24-19-12-18(21(22)23)20(10-15(19)4)26-17-9-7-8-16(11-17)14(2)3/h7-14,21H,6H2,1-5H3/b24-13+
InChIKeyBYIWAJYMYGORJR-ZMOGYAJESA-N
XLogP6.46
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 56.46
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'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide (CID 68588934) is N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)C)c2)cc1C.
What is the InChIKey of N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BYIWAJYMYGORJR-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-6-25(5)13-24-19-12-18(21(22)23)20(10-15(19)4)26-17-9-7-8-16(11-17)14(2)3/h7-14,21H,6H2,1-5H3/b24-13+.
What are the key properties of N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 360.45 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(difluoromethyl)-2-methyl-4-(3-propan-2-ylphenoxy)phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68588934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).