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

C15H12BrF2NO2 — CID 43326722

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
SMILESFc1ccc(NCc2cc(Br)c3c(c2)OCCO3)cc1F
InChIInChI=1S/C15H12BrF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-10-1-2-12(17)13(18)7-10/h1-2,5-7,19H,3-4,8H2
InChIKeyJXHVFWKLHUKNMQ-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.11
Rot. Bonds3

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

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline (PubChem CID 43326722) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
PubChem CID43326722
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
SMILESFc1ccc(NCc2cc(Br)c3c(c2)OCCO3)cc1F
InChIInChI=1S/C15H12BrF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-10-1-2-12(17)13(18)7-10/h1-2,5-7,19H,3-4,8H2
InChIKeyJXHVFWKLHUKNMQ-UHFFFAOYSA-N
XLogP4.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-chloro-2-iodoaniline
CID 107631467
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[5-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-methylphenyl]acetamide
CID 78882950
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine
CID 43543276
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline (CID 43326722) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline is Fc1ccc(NCc2cc(Br)c3c(c2)OCCO3)cc1F.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline?
The InChIKey is JXHVFWKLHUKNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c16-11-5-9(6-14-15(11)21-4-3-20-14)8-19-10-1-2-12(17)13(18)7-10/h1-2,5-7,19H,3-4,8H2.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline has a molecular weight of 356.17 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline is sourced from PubChem (CID 43326722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).