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

C17H25F3N2O2 — CID 129274399

IUPACN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCCC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F
InChIInChI=1S/C17H25F3N2O2/c1-6-8-16(23,17(18,19)20)13-9-12(3)14(10-15(13)24-5)21-11-22(4)7-2/h9-11,23H,6-8H2,1-5H3/b21-11+
InChIKeyQEQLIIFMVAXDAS-SRZZPIQSSA-N
MW346.39 g/mol
LogP4.17
Rot. Bonds7

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

N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide (PubChem CID 129274399) 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-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide
PubChem CID129274399
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC NameN-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide
SMILESCCCC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F
InChIInChI=1S/C17H25F3N2O2/c1-6-8-16(23,17(18,19)20)13-9-12(3)14(10-15(13)24-5)21-11-22(4)7-2/h9-11,23H,6-8H2,1-5H3/b21-11+
InChIKeyQEQLIIFMVAXDAS-SRZZPIQSSA-N
XLogP4.17
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.17
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-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide (CID 129274399) is N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide is CCCC(O)(c1cc(C)c(/N=C/N(C)CC)cc1OC)C(F)(F)F.
What is the InChIKey of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide?
The InChIKey is QEQLIIFMVAXDAS-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-6-8-16(23,17(18,19)20)13-9-12(3)14(10-15(13)24-5)21-11-22(4)7-2/h9-11,23H,6-8H2,1-5H3/b21-11+.
What are the key properties of N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-methoxy-2-methyl-4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide has a molecular weight of 346.39 g/mol, XLogP of 4.17, 7 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-hydroxypentan-2-yl)phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 129274399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).