5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline

C16H14BrF2NO — CID 102853334

IUPAC5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H14BrF2NO/c17-12-8-15(14(19)9-13(12)18)20-5-3-10-1-2-16-11(7-10)4-6-21-16/h1-2,7-9,20H,3-6H2
InChIKeyURKASUPJUBSGQI-UHFFFAOYSA-N
MW354.19 g/mol
LogP4.32
Rot. Bonds4

About 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline

5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline (PubChem CID 102853334) has the molecular formula C16H14BrF2NO and a molecular weight of 354.19 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline
PubChem CID102853334
Molecular FormulaC16H14BrF2NO
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H14BrF2NO/c17-12-8-15(14(19)9-13(12)18)20-5-3-10-1-2-16-11(7-10)4-6-21-16/h1-2,7-9,20H,3-6H2
InChIKeyURKASUPJUBSGQI-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
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

4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
CID 65444846
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,5-trifluoroaniline
CID 65447108
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,4-trifluoroaniline
CID 65430652
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-fluoro-4-methylaniline
CID 65431409
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,6-difluoroaniline
CID 65429911
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 65431040
2-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 65431418
2,6-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 83078641
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzodioxol-5-amine
CID 65431228
2,3-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 65431408
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline (CID 102853334) is 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline is Fc1cc(F)c(NCCc2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline?
The InChIKey is URKASUPJUBSGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO/c17-12-8-15(14(19)9-13(12)18)20-5-3-10-1-2-16-11(7-10)4-6-21-16/h1-2,7-9,20H,3-6H2.
What are the key properties of 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline?
5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline has a molecular weight of 354.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).