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

C14H12ClFN2O2 — CID 83117596

IUPAC6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1
InChIInChI=1S/C14H12ClFN2O2/c1-8(11-3-2-9(16)6-17-11)18-12-5-14-13(4-10(12)15)19-7-20-14/h2-6,8,18H,7H2,1H3
InChIKeyWSQQCPLXMICFBG-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.78
Rot. Bonds3

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

6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 83117596) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID83117596
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1
InChIInChI=1S/C14H12ClFN2O2/c1-8(11-3-2-9(16)6-17-11)18-12-5-14-13(4-10(12)15)19-7-20-14/h2-6,8,18H,7H2,1H3
InChIKeyWSQQCPLXMICFBG-UHFFFAOYSA-N
XLogP3.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine (CID 83117596) is 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine is CC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1.
What is the InChIKey of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is WSQQCPLXMICFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-8(11-3-2-9(16)6-17-11)18-12-5-14-13(4-10(12)15)19-7-20-14/h2-6,8,18H,7H2,1H3.
What are the key properties of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 294.71 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 83117596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).