N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline

C14H10BrF2NO2 — CID 677470

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline
SMILESFc1ccc(NCc2cc3c(cc2Br)OCO3)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-2-1-9(16)4-11(12)17/h1-5,18H,6-7H2
InChIKeyJDCNOOMHGRFWSY-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.07
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline (PubChem CID 677470) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline
PubChem CID677470
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline
SMILESFc1ccc(NCc2cc3c(cc2Br)OCO3)c(F)c1
InChIInChI=1S/C14H10BrF2NO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-2-1-9(16)4-11(12)17/h1-5,18H,6-7H2
InChIKeyJDCNOOMHGRFWSY-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline (CID 677470) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline is Fc1ccc(NCc2cc3c(cc2Br)OCO3)c(F)c1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline?
The InChIKey is JDCNOOMHGRFWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-2-1-9(16)4-11(12)17/h1-5,18H,6-7H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline has a molecular weight of 342.14 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 677470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).