N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline

C14H10BrClFNO2 — CID 107527697

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
SMILESFc1ccc(Cl)c(NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-12-5-9(17)1-2-11(12)16/h1-5,18H,6-7H2
InChIKeyCSEYGJJVWHOKNG-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.58
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline (PubChem CID 107527697) has the molecular formula C14H10BrClFNO2 and a molecular weight of 358.59 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
PubChem CID107527697
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
SMILESFc1ccc(Cl)c(NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-12-5-9(17)1-2-11(12)16/h1-5,18H,6-7H2
InChIKeyCSEYGJJVWHOKNG-UHFFFAOYSA-N
XLogP4.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline (CID 107527697) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline is Fc1ccc(Cl)c(NCc2cc(Br)c3c(c2)OCO3)c1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline?
The InChIKey is CSEYGJJVWHOKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-12-5-9(17)1-2-11(12)16/h1-5,18H,6-7H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline has a molecular weight of 358.59 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline is sourced from PubChem (CID 107527697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).