5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

C17H15BrFNO — CID 107591634

IUPAC5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1cc(F)c(Br)cc1NCc1c(C)oc2ccccc12
InChIInChI=1S/C17H15BrFNO/c1-10-7-15(19)14(18)8-16(10)20-9-13-11(2)21-17-6-4-3-5-12(13)17/h3-8,20H,9H2,1-2H3
InChIKeyMZHDFRVPJMWOMV-UHFFFAOYSA-N
MW348.22 g/mol
LogP5.56
Rot. Bonds3

About 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline

5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (PubChem CID 107591634) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
PubChem CID107591634
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
SMILESCc1cc(F)c(Br)cc1NCc1c(C)oc2ccccc12
InChIInChI=1S/C17H15BrFNO/c1-10-7-15(19)14(18)8-16(10)20-9-13-11(2)21-17-6-4-3-5-12(13)17/h3-8,20H,9H2,1-2H3
InChIKeyMZHDFRVPJMWOMV-UHFFFAOYSA-N
XLogP5.56
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,5-difluoro-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107609925
4-chloro-2-iodo-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline
CID 107632422
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
5-bromo-4-fluoro-2-methyl-N-(naphthalen-2-ylmethyl)aniline
CID 107591565
5-bromo-4-fluoro-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107591833
5-bromo-N-[(2,5-difluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591672
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 107591591
2-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 43665979
5-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-2-methylaniline
CID 107591449
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 103275885
5-bromo-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylaniline
CID 107592012

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline (CID 107591634) is 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is Cc1cc(F)c(Br)cc1NCc1c(C)oc2ccccc12.
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
The InChIKey is MZHDFRVPJMWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-10-7-15(19)14(18)8-16(10)20-9-13-11(2)21-17-6-4-3-5-12(13)17/h3-8,20H,9H2,1-2H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline?
5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline has a molecular weight of 348.22 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]aniline is sourced from PubChem (CID 107591634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).