[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine

C15H11F4NO2 — CID 12002137

IUPAC[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine
SMILESNCC1Oc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C15H11F4NO2/c16-8-5-10(14-12(6-8)21-13(7-20)22-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2
InChIKeyMFIVOAGQNNVQJL-UHFFFAOYSA-N
MW313.25 g/mol
LogP3.57
Rot. Bonds2

About [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine

[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine (PubChem CID 12002137) has the molecular formula C15H11F4NO2 and a molecular weight of 313.25 g/mol. Its IUPAC name is [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine.

Molecular Properties

Compound Name[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine
PubChem CID12002137
Molecular FormulaC15H11F4NO2
Molecular Weight313.25 g/mol
Exact Mass313.07
IUPAC Name[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine
SMILESNCC1Oc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C15H11F4NO2/c16-8-5-10(14-12(6-8)21-13(7-20)22-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2
InChIKeyMFIVOAGQNNVQJL-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine?
The IUPAC name of [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine (CID 12002137) is [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine.
What is the SMILES notation for [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine?
The canonical SMILES for [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine is NCC1Oc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine?
The InChIKey is MFIVOAGQNNVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO2/c16-8-5-10(14-12(6-8)21-13(7-20)22-14)9-3-1-2-4-11(9)15(17,18)19/h1-6,13H,7,20H2.
What are the key properties of [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine?
[6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine has a molecular weight of 313.25 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[2-(trifluoromethyl)phenyl]-1,3-benzodioxol-2-yl]methanamine is sourced from PubChem (CID 12002137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).