[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine

C14H11ClFNO2 — CID 12002177

IUPAC[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine
SMILESNCC1Oc2cc(Cl)cc(-c3ccccc3F)c2O1
InChIInChI=1S/C14H11ClFNO2/c15-8-5-10(9-3-1-2-4-11(9)16)14-12(6-8)18-13(7-17)19-14/h1-6,13H,7,17H2
InChIKeyXRJPMVNXTFZEBN-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.20
Rot. Bonds2

About [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine

[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine (PubChem CID 12002177) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine.

Molecular Properties

Compound Name[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine
PubChem CID12002177
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine
SMILESNCC1Oc2cc(Cl)cc(-c3ccccc3F)c2O1
InChIInChI=1S/C14H11ClFNO2/c15-8-5-10(9-3-1-2-4-11(9)16)14-12(6-8)18-13(7-17)19-14/h1-6,13H,7,17H2
InChIKeyXRJPMVNXTFZEBN-UHFFFAOYSA-N
XLogP3.20
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine?
The IUPAC name of [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine (CID 12002177) is [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine.
What is the SMILES notation for [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine?
The canonical SMILES for [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine is NCC1Oc2cc(Cl)cc(-c3ccccc3F)c2O1.
What is the InChIKey of [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine?
The InChIKey is XRJPMVNXTFZEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-8-5-10(9-3-1-2-4-11(9)16)14-12(6-8)18-13(7-17)19-14/h1-6,13H,7,17H2.
What are the key properties of [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine?
[6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine has a molecular weight of 279.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2-fluorophenyl)-1,3-benzodioxol-2-yl]methanamine is sourced from PubChem (CID 12002177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).