(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C11H13F2NO — CID 51601053

IUPAC(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESN[C@@H]1CCCc2c(F)cc(F)cc2[C@@H]1O
InChIInChI=1S/C11H13F2NO/c12-6-4-8-7(9(13)5-6)2-1-3-10(14)11(8)15/h4-5,10-11,15H,1-3,14H2/t10-,11+/m1/s1
InChIKeyQSEWTXZVKZPKFM-MNOVXSKESA-N
MW213.23 g/mol
LogP1.66
Rot. Bonds

About (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 51601053) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID51601053
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESN[C@@H]1CCCc2c(F)cc(F)cc2[C@@H]1O
InChIInChI=1S/C11H13F2NO/c12-6-4-8-7(9(13)5-6)2-1-3-10(14)11(8)15/h4-5,10-11,15H,1-3,14H2/t10-,11+/m1/s1
InChIKeyQSEWTXZVKZPKFM-MNOVXSKESA-N
XLogP1.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 51601053) is (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is N[C@@H]1CCCc2c(F)cc(F)cc2[C@@H]1O.
What is the InChIKey of (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is QSEWTXZVKZPKFM-MNOVXSKESA-N. The full InChI is InChI=1S/C11H13F2NO/c12-6-4-8-7(9(13)5-6)2-1-3-10(14)11(8)15/h4-5,10-11,15H,1-3,14H2/t10-,11+/m1/s1.
What are the key properties of (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 213.23 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-amino-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 51601053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).