2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline

C13H18BrF2NO2 — CID 81093418

IUPAC2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
SMILESCCOC(CCNc1c(F)cc(F)cc1Br)OCC
InChIInChI=1S/C13H18BrF2NO2/c1-3-18-12(19-4-2)5-6-17-13-10(14)7-9(15)8-11(13)16/h7-8,12,17H,3-6H2,1-2H3
InChIKeyUACWIWXRVXFYCP-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.93
Rot. Bonds8

About 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline

2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline (PubChem CID 81093418) has the molecular formula C13H18BrF2NO2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
PubChem CID81093418
Molecular FormulaC13H18BrF2NO2
Molecular Weight338.19 g/mol
Exact Mass337.05
IUPAC Name2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
SMILESCCOC(CCNc1c(F)cc(F)cc1Br)OCC
InChIInChI=1S/C13H18BrF2NO2/c1-3-18-12(19-4-2)5-6-17-13-10(14)7-9(15)8-11(13)16/h7-8,12,17H,3-6H2,1-2H3
InChIKeyUACWIWXRVXFYCP-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4,6-difluoro-N-propylaniline
CID 43168257
2-bromo-N-ethyl-4,6-difluoroaniline
CID 43347584
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
N-(2-bromo-4,6-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525080
2-bromo-4,6-difluoro-N-(3-methylbut-3-enyl)aniline
CID 114472022
4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
CID 81094516
(2S)-1-(2-bromo-4,6-difluoroanilino)propan-2-ol
CID 106931841
2-[2-(2-bromo-4,6-difluoroanilino)ethoxy]ethanol
CID 61070702
2-(2-bromo-4,6-difluoroanilino)acetonitrile
CID 43168321
N-(3,3-diethoxypropyl)-4-fluoro-2-methylaniline
CID 81095045
2-chloro-N-(3,3-diethoxypropyl)-4-fluoroaniline
CID 81094478

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline?
The IUPAC name of 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline (CID 81093418) is 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline.
What is the SMILES notation for 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline?
The canonical SMILES for 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline is CCOC(CCNc1c(F)cc(F)cc1Br)OCC.
What is the InChIKey of 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline?
The InChIKey is UACWIWXRVXFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO2/c1-3-18-12(19-4-2)5-6-17-13-10(14)7-9(15)8-11(13)16/h7-8,12,17H,3-6H2,1-2H3.
What are the key properties of 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline?
2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline has a molecular weight of 338.19 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline is sourced from PubChem (CID 81093418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).