2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline

C14H10BrClFNO2 — CID 43326536

IUPAC2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-5-9(17)1-2-12(10)18-6-8-3-11(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyIHDICDNZIVADQB-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.58
Rot. Bonds3

About 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline

2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline (PubChem CID 43326536) has the molecular formula C14H10BrClFNO2 and a molecular weight of 358.59 g/mol. Its IUPAC name is 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
PubChem CID43326536
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC Name2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1
InChIInChI=1S/C14H10BrClFNO2/c15-10-5-9(17)1-2-12(10)18-6-8-3-11(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyIHDICDNZIVADQB-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-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
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
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-difluoroaniline
CID 43217408
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline (CID 43326536) is 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2cc(Cl)c3c(c2)OCO3)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline?
The InChIKey is IHDICDNZIVADQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-10-5-9(17)1-2-12(10)18-6-8-3-11(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2.
What are the key properties of 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline?
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-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 2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 43326536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).