N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C20H21F5N2O2 — CID 129274662

IUPACN'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(c2cccc(F)c2F)C(F)(F)F)cc1C
InChIInChI=1S/C20H21F5N2O2/c1-5-27(3)11-26-16-10-17(29-4)14(9-12(16)2)19(28,20(23,24)25)13-7-6-8-15(21)18(13)22/h6-11,28H,5H2,1-4H3/b26-11+
InChIKeyNQOGXIBPBUMAGX-KBKYJPHKSA-N
MW416.39 g/mol
LogP4.69
Rot. Bonds6

About N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 129274662) has the molecular formula C20H21F5N2O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID129274662
Molecular FormulaC20H21F5N2O2
Molecular Weight416.39 g/mol
Exact Mass416.15
IUPAC NameN'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(c2cccc(F)c2F)C(F)(F)F)cc1C
InChIInChI=1S/C20H21F5N2O2/c1-5-27(3)11-26-16-10-17(29-4)14(9-12(16)2)19(28,20(23,24)25)13-7-6-8-15(21)18(13)22/h6-11,28H,5H2,1-4H3/b26-11+
InChIKeyNQOGXIBPBUMAGX-KBKYJPHKSA-N
XLogP4.69
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.69
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'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 129274662) is N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(c2cccc(F)c2F)C(F)(F)F)cc1C.
What is the InChIKey of N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is NQOGXIBPBUMAGX-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H21F5N2O2/c1-5-27(3)11-26-16-10-17(29-4)14(9-12(16)2)19(28,20(23,24)25)13-7-6-8-15(21)18(13)22/h6-11,28H,5H2,1-4H3/b26-11+.
What are the key properties of N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 416.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-(2,3-difluorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 129274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).