1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine

C15H13ClFNO2 — CID 12002156

IUPAC1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine
SMILESCNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNO2/c1-18-8-14-19-13-7-9(17)6-11(15(13)20-14)10-4-2-3-5-12(10)16/h2-7,14,18H,8H2,1H3
InChIKeyJQNUAFXDOKTMBY-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.46
Rot. Bonds3

About 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine

1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine (PubChem CID 12002156) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine
PubChem CID12002156
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine
SMILESCNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNO2/c1-18-8-14-19-13-7-9(17)6-11(15(13)20-14)10-4-2-3-5-12(10)16/h2-7,14,18H,8H2,1H3
InChIKeyJQNUAFXDOKTMBY-UHFFFAOYSA-N
XLogP3.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine (CID 12002156) is 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine is CNCC1Oc2cc(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine?
The InChIKey is JQNUAFXDOKTMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-18-8-14-19-13-7-9(17)6-11(15(13)20-14)10-4-2-3-5-12(10)16/h2-7,14,18H,8H2,1H3.
What are the key properties of 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine?
1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine has a molecular weight of 293.72 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 12002156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).