6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine

C15H12ClF2NO2 — CID 43685834

IUPAC6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cc1F
InChIInChI=1S/C15H12ClF2NO2/c1-8(10-3-2-9(17)4-12(10)18)19-13-6-15-14(5-11(13)16)20-7-21-15/h2-6,8,19H,7H2,1H3
InChIKeyKMJYDIWQDBSDOB-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.52
Rot. Bonds3

About 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine

6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43685834) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43685834
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cc1F
InChIInChI=1S/C15H12ClF2NO2/c1-8(10-3-2-9(17)4-12(10)18)19-13-6-15-14(5-11(13)16)20-7-21-15/h2-6,8,19H,7H2,1H3
InChIKeyKMJYDIWQDBSDOB-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
CID 43685734
2-chloro-N-[1-(2,4-difluorophenyl)ethyl]-5-methylaniline
CID 107631161
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872
6-chloro-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674521
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
N-[1-(2-bromophenyl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674554
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
2-bromo-N-[1-(2,4-difluorophenyl)ethyl]aniline
CID 43194501
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine (CID 43685834) is 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cc1F.
What is the InChIKey of 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is KMJYDIWQDBSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-8(10-3-2-9(17)4-12(10)18)19-13-6-15-14(5-11(13)16)20-7-21-15/h2-6,8,19H,7H2,1H3.
What are the key properties of 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 311.72 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).