N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C20H23F3N2O — CID 68586555

IUPACN'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)F)c2)cc1C
InChIInChI=1S/C20H23F3N2O/c1-5-25(4)12-24-18-11-17(20(22)23)19(9-13(18)2)26-16-8-6-7-15(10-16)14(3)21/h6-12,14,20H,5H2,1-4H3/b24-12+
InChIKeyWBEZEHMEGQBSKP-WYMPLXKRSA-N
MW364.41 g/mol
LogP6.37
Rot. Bonds7

About N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68586555) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68586555
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC NameN'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)F)c2)cc1C
InChIInChI=1S/C20H23F3N2O/c1-5-25(4)12-24-18-11-17(20(22)23)19(9-13(18)2)26-16-8-6-7-15(10-16)14(3)21/h6-12,14,20H,5H2,1-4H3/b24-12+
InChIKeyWBEZEHMEGQBSKP-WYMPLXKRSA-N
XLogP6.37
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 56.37
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)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 68586555) is N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C(F)F)c(Oc2cccc(C(C)F)c2)cc1C.
What is the InChIKey of N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WBEZEHMEGQBSKP-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-5-25(4)12-24-18-11-17(20(22)23)19(9-13(18)2)26-16-8-6-7-15(10-16)14(3)21/h6-12,14,20H,5H2,1-4H3/b24-12+.
What are the key properties of N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 364.41 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(difluoromethyl)-4-[3-(1-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68586555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).