(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C11H13FO2 — CID 107171599

IUPAC(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCc1cc2c(cc1F)OCCC[C@@H]2O
InChIInChI=1S/C11H13FO2/c1-7-5-8-10(13)3-2-4-14-11(8)6-9(7)12/h5-6,10,13H,2-4H2,1H3/t10-/m0/s1
InChIKeyAJKWJIKVMXKMSL-JTQLQIEISA-N
MW196.22 g/mol
LogP2.34
Rot. Bonds

About (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 107171599) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID107171599
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCc1cc2c(cc1F)OCCC[C@@H]2O
InChIInChI=1S/C11H13FO2/c1-7-5-8-10(13)3-2-4-14-11(8)6-9(7)12/h5-6,10,13H,2-4H2,1H3/t10-/m0/s1
InChIKeyAJKWJIKVMXKMSL-JTQLQIEISA-N
XLogP2.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 107171599) is (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is Cc1cc2c(cc1F)OCCC[C@@H]2O.
What is the InChIKey of (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is AJKWJIKVMXKMSL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13FO2/c1-7-5-8-10(13)3-2-4-14-11(8)6-9(7)12/h5-6,10,13H,2-4H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 196.22 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-fluoro-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 107171599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).