N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline

C14H11ClFNO2 — CID 103818384

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C14H11ClFNO2/c15-10-4-11(16)6-12(5-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyZYVXXKHJQDZYQC-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.82
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline

N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline (PubChem CID 103818384) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
PubChem CID103818384
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline
SMILESFc1cc(Cl)cc(NCc2cccc3c2OCO3)c1
InChIInChI=1S/C14H11ClFNO2/c15-10-4-11(16)6-12(5-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyZYVXXKHJQDZYQC-UHFFFAOYSA-N
XLogP3.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-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

3-chloro-5-fluoro-N-(naphthalen-1-ylmethyl)aniline
CID 107364306
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
N-(1,3-benzodioxol-4-ylmethyl)-4-(4-chlorophenoxy)aniline
CID 166247612
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
2-[(3-chloro-5-fluoroanilino)methyl]-6-methylphenol
CID 113351702
3-chloro-N-[(2-cyclopropylphenyl)methyl]-5-fluoroaniline
CID 107364179
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
3-chloro-N-[(2,6-difluorophenyl)methyl]-5-fluoroaniline
CID 107363892
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
[3-(1,3-benzodioxol-4-ylmethylamino)phenyl]methanol
CID 43714991
3-chloro-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 103818353

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline (CID 103818384) is N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline is Fc1cc(Cl)cc(NCc2cccc3c2OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline?
The InChIKey is ZYVXXKHJQDZYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-10-4-11(16)6-12(5-10)17-7-9-2-1-3-13-14(9)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline has a molecular weight of 279.70 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-chloro-5-fluoroaniline is sourced from PubChem (CID 103818384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).