4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline

C12H16BrF2NO2 — CID 81094516

IUPAC4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
SMILESCCOC(CNc1c(F)cc(Br)cc1F)OCC
InChIInChI=1S/C12H16BrF2NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyPXBLVLFBCYVILD-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.54
Rot. Bonds7

About 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline

4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline (PubChem CID 81094516) has the molecular formula C12H16BrF2NO2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
PubChem CID81094516
Molecular FormulaC12H16BrF2NO2
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
SMILESCCOC(CNc1c(F)cc(Br)cc1F)OCC
InChIInChI=1S/C12H16BrF2NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyPXBLVLFBCYVILD-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.54
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

4-bromo-N-(2-ethylbutyl)-2,6-difluoroaniline
CID 65467183
4-bromo-2,6-difluoro-N-(2-methylpropyl)aniline
CID 65468716
4-bromo-2,6-difluoro-N-(2-methylbutyl)aniline
CID 65468335
2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
CID 81093242
2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline
CID 81093868
2-bromo-N-(3,3-diethoxypropyl)-4,6-difluoroaniline
CID 81093418
4-bromo-N-(3,3-diethoxypropyl)-2-fluoroaniline
CID 81093558
4-bromo-2,6-difluoro-N-(2-phenylpropyl)aniline
CID 65470059
N-(2,2-diethoxyethyl)-2,3-difluoroaniline
CID 81093077
4-bromo-2,6-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107876218
4-bromo-2,6-difluoro-N-pentan-3-ylaniline
CID 65469105
2-[(4-bromo-2,6-difluoroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103367352

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline?
The IUPAC name of 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline (CID 81094516) is 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline?
The canonical SMILES for 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline is CCOC(CNc1c(F)cc(Br)cc1F)OCC.
What is the InChIKey of 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline?
The InChIKey is PXBLVLFBCYVILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline?
4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline has a molecular weight of 324.17 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline is sourced from PubChem (CID 81094516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).