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

C11H12F2O — CID 79014382

IUPAC(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESO[C@H]1CCCCc2c(F)cc(F)cc21
InChIInChI=1S/C11H12F2O/c12-7-5-9-8(10(13)6-7)3-1-2-4-11(9)14/h5-6,11,14H,1-4H2/t11-/m0/s1
InChIKeyYPLBFIJCHVWCMR-NSHDSACASA-N
MW198.21 g/mol
LogP2.72
Rot. Bonds

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

(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 79014382) has the molecular formula C11H12F2O and a molecular weight of 198.21 g/mol. Its IUPAC name is (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID79014382
Molecular FormulaC11H12F2O
Molecular Weight198.21 g/mol
Exact Mass198.09
IUPAC Name(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESO[C@H]1CCCCc2c(F)cc(F)cc21
InChIInChI=1S/C11H12F2O/c12-7-5-9-8(10(13)6-7)3-1-2-4-11(9)14/h5-6,11,14H,1-4H2/t11-/m0/s1
InChIKeyYPLBFIJCHVWCMR-NSHDSACASA-N
XLogP2.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 79014382) is (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is O[C@H]1CCCCc2c(F)cc(F)cc21.
What is the InChIKey of (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is YPLBFIJCHVWCMR-NSHDSACASA-N. The full InChI is InChI=1S/C11H12F2O/c12-7-5-9-8(10(13)6-7)3-1-2-4-11(9)14/h5-6,11,14H,1-4H2/t11-/m0/s1.
What are the key properties of (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
(5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 198.21 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 79014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).