N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide

C13H15BrF3NO3 — CID 14566891

IUPACN-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCCNC(=O)C(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C13H15BrF3NO3/c1-20-10-7-9(14)11(21-2)6-8(10)4-3-5-18-12(19)13(15,16)17/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyYZHZQZNZMCNKGR-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.08
Rot. Bonds6

About N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide

N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 14566891) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
PubChem CID14566891
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC NameN-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(CCCNC(=O)C(F)(F)F)c(OC)cc1Br
InChIInChI=1S/C13H15BrF3NO3/c1-20-10-7-9(14)11(21-2)6-8(10)4-3-5-18-12(19)13(15,16)17/h6-7H,3-5H2,1-2H3,(H,18,19)
InChIKeyYZHZQZNZMCNKGR-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 14566888
[5-ethyl-4-methoxy-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 91740311
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
CID 176633140
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959
3-acetamido-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 168944808
(2S)-2,6-diamino-N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]hexanamide
CID 168944871
ethylcarbamoyloxymethyl N-[2-(4-bromo-2,5-dimethoxyphenyl)ethyl]carbamate
CID 168944840
2,6-dimethoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]benzamide
CID 108934768
2,2,2-trifluoro-N-[2-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethoxyphenyl]ethyl]acetamide
CID 101334421
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide (CID 14566891) is N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide is COc1cc(CCCNC(=O)C(F)(F)F)c(OC)cc1Br.
What is the InChIKey of N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is YZHZQZNZMCNKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-20-10-7-9(14)11(21-2)6-8(10)4-3-5-18-12(19)13(15,16)17/h6-7H,3-5H2,1-2H3,(H,18,19).
What are the key properties of N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide?
N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 370.17 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2,5-dimethoxyphenyl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14566891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).