4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline

C15H12BrF2NO — CID 107611014

IUPAC4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCC2COc3ccccc32)c(F)cc1Br
InChIInChI=1S/C15H12BrF2NO/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,9,19H,7-8H2
InChIKeyWTUBYOSIVDNKAQ-UHFFFAOYSA-N
MW340.17 g/mol
LogP4.32
Rot. Bonds3

About 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline

4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline (PubChem CID 107611014) has the molecular formula C15H12BrF2NO and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline
PubChem CID107611014
Molecular FormulaC15H12BrF2NO
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline
SMILESFc1cc(NCC2COc3ccccc32)c(F)cc1Br
InChIInChI=1S/C15H12BrF2NO/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,9,19H,7-8H2
InChIKeyWTUBYOSIVDNKAQ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 54.32
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-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
CID 107611357
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-iodoaniline
CID 79226500
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-fluoroaniline
CID 107573888
2-(difluoromethylsulfanyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)aniline
CID 79218637
2-bromo-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-fluoroaniline
CID 107635746
2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)benzonitrile
CID 79226177
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
CID 107609725
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 79218652
2-(difluoromethoxy)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)aniline
CID 79218655
2-(1-chloroethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)aniline
CID 79229682
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,3-dimethylpyrazol-4-amine
CID 102805247

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline (CID 107611014) is 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline is Fc1cc(NCC2COc3ccccc32)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline?
The InChIKey is WTUBYOSIVDNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO/c16-11-5-13(18)14(6-12(11)17)19-7-9-8-20-15-4-2-1-3-10(9)15/h1-6,9,19H,7-8H2.
What are the key properties of 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline?
4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline has a molecular weight of 340.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline is sourced from PubChem (CID 107611014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).