4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline

C15H14BrF2NO2 — CID 107609950

IUPAC4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
SMILESCOc1cccc(CNc2cc(F)c(Br)cc2F)c1OC
InChIInChI=1S/C15H14BrF2NO2/c1-20-14-5-3-4-9(15(14)21-2)8-19-13-7-11(17)10(16)6-12(13)18/h3-7,19H,8H2,1-2H3
InChIKeyPWPZVWNHOWBKEB-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.36
Rot. Bonds5

About 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline (PubChem CID 107609950) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
PubChem CID107609950
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
SMILESCOc1cccc(CNc2cc(F)c(Br)cc2F)c1OC
InChIInChI=1S/C15H14BrF2NO2/c1-20-14-5-3-4-9(15(14)21-2)8-19-13-7-11(17)10(16)6-12(13)18/h3-7,19H,8H2,1-2H3
InChIKeyPWPZVWNHOWBKEB-UHFFFAOYSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716521
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
5-bromo-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylaniline
CID 107592012
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 82761585
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 60957867
N-[(2,3-dimethoxyphenyl)methyl]-4-fluoro-3-methylaniline
CID 62810743
4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 107610030
4-bromo-2,5-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 107609530
N-[(2,3-dimethoxyphenyl)methyl]-3-methylaniline
CID 784077

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline (CID 107609950) is 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline is COc1cccc(CNc2cc(F)c(Br)cc2F)c1OC.
What is the InChIKey of 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline?
The InChIKey is PWPZVWNHOWBKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c1-20-14-5-3-4-9(15(14)21-2)8-19-13-7-11(17)10(16)6-12(13)18/h3-7,19H,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline has a molecular weight of 358.18 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).