[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H14F3NO2 — CID 12002086

IUPAC[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-6-2-1-4-11(13)12-5-3-7-14-15(12)22-10(8-20)9-21-14/h1-7,10H,8-9,20H2/t10-/m0/s1
InChIKeySHJVAMROKISCML-JTQLQIEISA-N
MW309.29 g/mol
LogP3.47
Rot. Bonds2

About [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002086) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002086
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Name[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cccc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H14F3NO2/c17-16(18,19)13-6-2-1-4-11(13)12-5-3-7-14-15(12)22-10(8-20)9-21-14/h1-7,10H,8-9,20H2/t10-/m0/s1
InChIKeySHJVAMROKISCML-JTQLQIEISA-N
XLogP3.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002086) is [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2cccc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is SHJVAMROKISCML-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F3NO2/c17-16(18,19)13-6-2-1-4-11(13)12-5-3-7-14-15(12)22-10(8-20)9-21-14/h1-7,10H,8-9,20H2/t10-/m0/s1.
What are the key properties of [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 309.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).