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

C14H10Cl2FNO2 — CID 43721490

IUPAC4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Cl)c3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-2-1-9(5-12(10)17)18-6-8-3-11(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyYWMMGPAYVPRHOC-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.47
Rot. Bonds3

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

4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline (PubChem CID 43721490) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
PubChem CID43721490
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Cl)c3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-2-1-9(5-12(10)17)18-6-8-3-11(16)14-13(4-8)19-7-20-14/h1-5,18H,6-7H2
InChIKeyYWMMGPAYVPRHOC-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
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
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline (CID 43721490) is 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline is Fc1cc(NCc2cc(Cl)c3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline?
The InChIKey is YWMMGPAYVPRHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-10-2-1-9(5-12(10)17)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 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline?
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline has a molecular weight of 314.14 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 43721490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).