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

C14H10BrClFNO2 — CID 43721491

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
SMILESFc1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-9-1-2-11(16)12(17)5-9/h1-5,18H,6-7H2
InChIKeyKJIITELPHCWRHD-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.58
Rot. Bonds3

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline (PubChem CID 43721491) 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]-4-chloro-3-fluoroaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
PubChem CID43721491
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
SMILESFc1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-9-1-2-11(16)12(17)5-9/h1-5,18H,6-7H2
InChIKeyKJIITELPHCWRHD-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

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-chloro-5-fluoroaniline
CID 107527697
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
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
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
4-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-fluoroaniline
CID 43786135
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline (CID 43721491) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline is Fc1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1Cl.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline?
The InChIKey is KJIITELPHCWRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-10-3-8(4-13-14(10)20-7-19-13)6-18-9-1-2-11(16)12(17)5-9/h1-5,18H,6-7H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-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]-4-chloro-3-fluoroaniline is sourced from PubChem (CID 43721491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).