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

C14H10BrClFNO2 — CID 43393710

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(Cl)cc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H10BrClFNO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-4-9(16)1-2-11(12)17/h1-5,18H,6-7H2
InChIKeyZGXVSZJTJSYGBU-UHFFFAOYSA-N
MW358.59 g/mol
LogP4.58
Rot. Bonds3

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline (PubChem CID 43393710) has the molecular formula C14H10BrClFNO2 and a molecular weight of 358.59 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
PubChem CID43393710
Molecular FormulaC14H10BrClFNO2
Molecular Weight358.59 g/mol
Exact Mass356.96
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
SMILESFc1ccc(Cl)cc1NCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H10BrClFNO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-4-9(16)1-2-11(12)17/h1-5,18H,6-7H2
InChIKeyZGXVSZJTJSYGBU-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

6-[(2-bromo-4-chloroanilino)methyl]-1,3-benzodioxol-5-ol
CID 81262520
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-fluorobenzoate
CID 112813617
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5-chloro-2-fluoroanilino)acetamide
CID 46700605

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline (CID 43393710) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline is Fc1ccc(Cl)cc1NCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline?
The InChIKey is ZGXVSZJTJSYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO2/c15-10-5-14-13(19-7-20-14)3-8(10)6-18-12-4-9(16)1-2-11(12)17/h1-5,18H,6-7H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-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-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline is sourced from PubChem (CID 43393710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).