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

C16H15BrFNO — CID 66365455

IUPAC4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H15BrFNO/c1-10-6-12(17)2-4-15(10)19-9-14-8-11-7-13(18)3-5-16(11)20-14/h2-7,14,19H,8-9H2,1H3
InChIKeyOSOGYSHOPUOLDV-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.31
Rot. Bonds3

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

4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline (PubChem CID 66365455) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
PubChem CID66365455
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
SMILESCc1cc(Br)ccc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H15BrFNO/c1-10-6-12(17)2-4-15(10)19-9-14-8-11-7-13(18)3-5-16(11)20-14/h2-7,14,19H,8-9H2,1H3
InChIKeyOSOGYSHOPUOLDV-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 104726879
4-bromo-2,6-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66365266
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 82683580
2-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66364478
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 82800657
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 102805476
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxyaniline
CID 66393336

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline?
The IUPAC name of 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline (CID 66365455) is 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline?
The canonical SMILES for 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline is Cc1cc(Br)ccc1NCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline?
The InChIKey is OSOGYSHOPUOLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c1-10-6-12(17)2-4-15(10)19-9-14-8-11-7-13(18)3-5-16(11)20-14/h2-7,14,19H,8-9H2,1H3.
What are the key properties of 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline?
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline has a molecular weight of 336.20 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline is sourced from PubChem (CID 66365455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).