[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H13ClF3NO2 — CID 12002091

IUPAC[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13ClF3NO2/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)22-8-10(7-21)23-15/h1-6,10H,7-8,21H2/t10-/m0/s1
InChIKeyINTPSDAPJYBXNM-JTQLQIEISA-N
MW343.73 g/mol
LogP4.12
Rot. Bonds2

About [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002091) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002091
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13ClF3NO2/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)22-8-10(7-21)23-15/h1-6,10H,7-8,21H2/t10-/m0/s1
InChIKeyINTPSDAPJYBXNM-JTQLQIEISA-N
XLogP4.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002091) is [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2cc(Cl)cc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is INTPSDAPJYBXNM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)22-8-10(7-21)23-15/h1-6,10H,7-8,21H2/t10-/m0/s1.
What are the key properties of [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 343.73 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).