1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine

C11H13F2NO — CID 165409686

IUPAC1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCCc2c1ccc(F)c2F
InChIInChI=1S/C11H13F2NO/c1-14-6-10-7-2-3-9(12)11(13)8(7)4-5-15-10/h2-3,10,14H,4-6H2,1H3/t10-/m0/s1
InChIKeyWKSQKFGIMCBHMP-JTQLQIEISA-N
MW213.23 g/mol
LogP1.80
Rot. Bonds2

About 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine

1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine (PubChem CID 165409686) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine
PubChem CID165409686
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCCc2c1ccc(F)c2F
InChIInChI=1S/C11H13F2NO/c1-14-6-10-7-2-3-9(12)11(13)8(7)4-5-15-10/h2-3,10,14H,4-6H2,1H3/t10-/m0/s1
InChIKeyWKSQKFGIMCBHMP-JTQLQIEISA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine (CID 165409686) is 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine is CNC[C@@H]1OCCc2c1ccc(F)c2F.
What is the InChIKey of 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine?
The InChIKey is WKSQKFGIMCBHMP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13F2NO/c1-14-6-10-7-2-3-9(12)11(13)8(7)4-5-15-10/h2-3,10,14H,4-6H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine?
1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine has a molecular weight of 213.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-5,6-difluoro-3,4-dihydro-1H-isochromen-1-yl]-N-methylmethanamine is sourced from PubChem (CID 165409686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).