4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline

C15H11BrClF2NO — CID 107611178

IUPAC4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NCc2cc(Cl)cc3c2OCC3)c(F)cc1Br
InChIInChI=1S/C15H11BrClF2NO/c16-11-5-13(19)14(6-12(11)18)20-7-9-4-10(17)3-8-1-2-21-15(8)9/h3-6,20H,1-2,7H2
InChIKeyZJGIIANVIRNSMI-UHFFFAOYSA-N
MW374.61 g/mol
LogP4.93
Rot. Bonds3

About 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline

4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline (PubChem CID 107611178) has the molecular formula C15H11BrClF2NO and a molecular weight of 374.61 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline
PubChem CID107611178
Molecular FormulaC15H11BrClF2NO
Molecular Weight374.61 g/mol
Exact Mass372.97
IUPAC Name4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NCc2cc(Cl)cc3c2OCC3)c(F)cc1Br
InChIInChI=1S/C15H11BrClF2NO/c16-11-5-13(19)14(6-12(11)18)20-7-9-4-10(17)3-8-1-2-21-15(8)9/h3-6,20H,1-2,7H2
InChIKeyZJGIIANVIRNSMI-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.93
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-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-iodoaniline
CID 107635365
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloro-3-fluoropyridin-2-amine
CID 104703166
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 113381738
4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 104702034
1-(2-bromo-6-fluorophenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 114885386
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dichloro-4-methylaniline
CID 104726673
1-(2-bromo-6-fluorophenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanamine
CID 114886812
2-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 106047182
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804804

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline (CID 107611178) is 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline is Fc1cc(NCc2cc(Cl)cc3c2OCC3)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline?
The InChIKey is ZJGIIANVIRNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClF2NO/c16-11-5-13(19)14(6-12(11)18)20-7-9-4-10(17)3-8-1-2-21-15(8)9/h3-6,20H,1-2,7H2.
What are the key properties of 4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline has a molecular weight of 374.61 g/mol, XLogP of 4.93, 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-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).