[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

C16H16FNO2 — CID 12002115

IUPAC[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCc1ccccc1-c1c(F)ccc2c1O[C@@H](CN)CO2
InChIInChI=1S/C16H16FNO2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)20-11(8-18)9-19-14/h2-7,11H,8-9,18H2,1H3/t11-/m0/s1
InChIKeyAVCOFDDHBHTZBI-NSHDSACASA-N
MW273.31 g/mol
LogP2.90
Rot. Bonds2

About [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine

[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (PubChem CID 12002115) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
PubChem CID12002115
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
SMILESCc1ccccc1-c1c(F)ccc2c1O[C@@H](CN)CO2
InChIInChI=1S/C16H16FNO2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)20-11(8-18)9-19-14/h2-7,11H,8-9,18H2,1H3/t11-/m0/s1
InChIKeyAVCOFDDHBHTZBI-NSHDSACASA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The IUPAC name of [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine (CID 12002115) is [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine.
What is the SMILES notation for [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The canonical SMILES for [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is Cc1ccccc1-c1c(F)ccc2c1O[C@@H](CN)CO2.
What is the InChIKey of [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
The InChIKey is AVCOFDDHBHTZBI-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)20-11(8-18)9-19-14/h2-7,11H,8-9,18H2,1H3/t11-/m0/s1.
What are the key properties of [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine?
[(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine has a molecular weight of 273.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-fluoro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine is sourced from PubChem (CID 12002115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).