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

C15H14ClFN2O2 — CID 115938521

IUPAC6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1
InChIInChI=1S/C15H14ClFN2O2/c1-2-11(12-4-3-9(17)7-18-12)19-13-6-15-14(5-10(13)16)20-8-21-15/h3-7,11,19H,2,8H2,1H3
InChIKeyYADBHUQWRANRKH-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.17
Rot. Bonds4

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

6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine (PubChem CID 115938521) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine
PubChem CID115938521
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine
SMILESCCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1
InChIInChI=1S/C15H14ClFN2O2/c1-2-11(12-4-3-9(17)7-18-12)19-13-6-15-14(5-10(13)16)20-8-21-15/h3-7,11,19H,2,8H2,1H3
InChIKeyYADBHUQWRANRKH-UHFFFAOYSA-N
XLogP4.17
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.17
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)propyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine (CID 115938521) is 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine is CCC(Nc1cc2c(cc1Cl)OCO2)c1ccc(F)cn1.
What is the InChIKey of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine?
The InChIKey is YADBHUQWRANRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-11(12-4-3-9(17)7-18-12)19-13-6-15-14(5-10(13)16)20-8-21-15/h3-7,11,19H,2,8H2,1H3.
What are the key properties of 6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine?
6-chloro-N-[1-(5-fluoro-2-pyridinyl)propyl]-1,3-benzodioxol-5-amine has a molecular weight of 308.74 g/mol, XLogP of 4.17, 4 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)propyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 115938521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).