N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C19H28F3N3O3 — CID 137362213

IUPACN'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCO/N=C(\C)CC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-7-25(5)12-23-16-10-17(27-6)15(9-13(16)3)18(26,19(20,21)22)11-14(4)24-28-8-2/h9-10,12,26H,7-8,11H2,1-6H3/b23-12+,24-14+
InChIKeyQFSIVHPHAXMIRT-GKZLBNLFSA-N
MW403.45 g/mol
LogP4.17
Rot. Bonds9

About N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 137362213) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID137362213
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC NameN'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCO/N=C(\C)CC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F
InChIInChI=1S/C19H28F3N3O3/c1-7-25(5)12-23-16-10-17(27-6)15(9-13(16)3)18(26,19(20,21)22)11-14(4)24-28-8-2/h9-10,12,26H,7-8,11H2,1-6H3/b23-12+,24-14+
InChIKeyQFSIVHPHAXMIRT-GKZLBNLFSA-N
XLogP4.17
TPSA66.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 137362213) is N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCO/N=C(\C)CC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F.
What is the InChIKey of N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QFSIVHPHAXMIRT-GKZLBNLFSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-7-25(5)12-23-16-10-17(27-6)15(9-13(16)3)18(26,19(20,21)22)11-14(4)24-28-8-2/h9-10,12,26H,7-8,11H2,1-6H3/b23-12+,24-14+.
What are the key properties of N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 403.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4E)-4-ethoxyimino-1,1,1-trifluoro-2-hydroxypentan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 137362213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).