N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide

C14H17F3INO2 — CID 55763631

IUPACN-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C14H17F3INO2/c1-2-3-8-19(10-14(15,16)17)13(20)9-21-12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyJJZADLCDORWPJE-UHFFFAOYSA-N
MW415.19 g/mol
LogP3.86
Rot. Bonds7

About N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide

N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55763631) has the molecular formula C14H17F3INO2 and a molecular weight of 415.19 g/mol. Its IUPAC name is N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55763631
Molecular FormulaC14H17F3INO2
Molecular Weight415.19 g/mol
Exact Mass415.03
IUPAC NameN-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C14H17F3INO2/c1-2-3-8-19(10-14(15,16)17)13(20)9-21-12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyJJZADLCDORWPJE-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutyl-2-phenoxyacetamide
CID 4074500
N-butyl-2-propoxy-N-(2,2,2-trifluoroethyl)acetamide
CID 113227401
N-butyl-2-propan-2-yloxy-N-(2,2,2-trifluoroethyl)acetamide
CID 112687242
N-butyl-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78866721
N-butyl-2-(3,4-difluorophenoxy)-N-ethylacetamide
CID 78814916
N-butyl-N-methyl-2-(4-propoxyphenoxy)acetamide
CID 86907760
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
CID 60809342
N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 63307840
N-butyl-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 78866720
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
CID 134033355
ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
N-butyl-N-(2,2,2-trifluoroethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 78884593

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide (CID 55763631) is N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)COc1ccc(I)cc1.
What is the InChIKey of N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JJZADLCDORWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3INO2/c1-2-3-8-19(10-14(15,16)17)13(20)9-21-12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 415.19 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-iodophenoxy)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55763631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).