[(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H13ClF3NO2 — CID 12002116

IUPAC[(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13ClF3NO2/c17-12-5-6-13-15(23-9(7-21)8-22-13)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8,21H2/t9-/m0/s1
InChIKeyURDFMQFBVCCXKW-VIFPVBQESA-N
MW343.73 g/mol
LogP4.12
Rot. Bonds2

About [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002116) has the molecular formula C16H13ClF3NO2 and a molecular weight of 343.73 g/mol. Its IUPAC name is [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002116
Molecular FormulaC16H13ClF3NO2
Molecular Weight343.73 g/mol
Exact Mass343.06
IUPAC Name[(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESNC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H13ClF3NO2/c17-12-5-6-13-15(23-9(7-21)8-22-13)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8,21H2/t9-/m0/s1
InChIKeyURDFMQFBVCCXKW-VIFPVBQESA-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)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002116) is [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is NC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is URDFMQFBVCCXKW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClF3NO2/c17-12-5-6-13-15(23-9(7-21)8-22-13)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8,21H2/t9-/m0/s1.
What are the key properties of [(3S)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-6-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)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).