N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide

C17H25F3N2O2 — CID 129246127

IUPACN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(F)F)cc1C
InChIInChI=1S/C17H25F3N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+
InChIKeyUFYXCPLLSJSLSW-UFFVCSGVSA-N
MW346.39 g/mol
LogP4.02
Rot. Bonds6

About N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide (PubChem CID 129246127) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide
PubChem CID129246127
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(F)F)cc1C
InChIInChI=1S/C17H25F3N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+
InChIKeyUFYXCPLLSJSLSW-UFFVCSGVSA-N
XLogP4.02
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide (CID 129246127) is N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(F)F)cc1C.
What is the InChIKey of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide?
The InChIKey is UFYXCPLLSJSLSW-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+.
What are the key properties of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide has a molecular weight of 346.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 129246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).