2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide

C19H19F3INO2 — CID 126588283

IUPAC2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
SMILESCCc1ccc(OCc2c(I)cccc2CC(=O)NC)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F3INO2/c1-3-12-7-8-17(15(9-12)19(20,21)22)26-11-14-13(10-18(25)24-2)5-4-6-16(14)23/h4-9H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyZMDZEHDGSIQGHQ-UHFFFAOYSA-N
MW477.26 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide

2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide (PubChem CID 126588283) has the molecular formula C19H19F3INO2 and a molecular weight of 477.26 g/mol. Its IUPAC name is 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
PubChem CID126588283
Molecular FormulaC19H19F3INO2
Molecular Weight477.26 g/mol
Exact Mass477.04
IUPAC Name2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
SMILESCCc1ccc(OCc2c(I)cccc2CC(=O)NC)c(C(F)(F)F)c1
InChIInChI=1S/C19H19F3INO2/c1-3-12-7-8-17(15(9-12)19(20,21)22)26-11-14-13(10-18(25)24-2)5-4-6-16(14)23/h4-9H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyZMDZEHDGSIQGHQ-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-ethoxy-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylacetamide
CID 126588276
2-[3-cyclopropyl-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylacetamide
CID 126588286
2-[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126589009
2-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126588257
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
2-[3-ethoxy-2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl]-N-methylacetamide
CID 126589006
methyl N-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 126587815
2-[3-ethyl-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-N-methylacetamide
CID 129039472
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587819
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide?
The IUPAC name of 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide (CID 126588283) is 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide is CCc1ccc(OCc2c(I)cccc2CC(=O)NC)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide?
The InChIKey is ZMDZEHDGSIQGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3INO2/c1-3-12-7-8-17(15(9-12)19(20,21)22)26-11-14-13(10-18(25)24-2)5-4-6-16(14)23/h4-9H,3,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide?
2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide has a molecular weight of 477.26 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide is sourced from PubChem (CID 126588283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).