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

C16H14BrF2NO — CID 107611174

IUPAC4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1cc(F)c(Br)cc1F)O2
InChIInChI=1S/C16H14BrF2NO/c1-9-2-3-16-10(4-9)5-11(21-16)8-20-15-7-13(18)12(17)6-14(15)19/h2-4,6-7,11,20H,5,8H2,1H3
InChIKeyVAMZNPRLXDSCBU-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.45
Rot. Bonds3

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

4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (PubChem CID 107611174) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
PubChem CID107611174
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
SMILESCc1ccc2c(c1)CC(CNc1cc(F)c(Br)cc1F)O2
InChIInChI=1S/C16H14BrF2NO/c1-9-2-3-16-10(4-9)5-11(21-16)8-20-15-7-13(18)12(17)6-14(15)19/h2-4,6-7,11,20H,5,8H2,1H3
InChIKeyVAMZNPRLXDSCBU-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362326
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
2-iodo-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66361533
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
N-[(4-bromothiophen-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66362511
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
3-ethyl-1-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-amine
CID 107462950
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutanamine
CID 66360582

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline (CID 107611174) is 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is Cc1ccc2c(c1)CC(CNc1cc(F)c(Br)cc1F)O2.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
The InChIKey is VAMZNPRLXDSCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c1-9-2-3-16-10(4-9)5-11(21-16)8-20-15-7-13(18)12(17)6-14(15)19/h2-4,6-7,11,20H,5,8H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline has a molecular weight of 354.19 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline is sourced from PubChem (CID 107611174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).