(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C15H18ClFO — CID 154714467

IUPAC(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClFO/c16-12-3-1-10(2-4-12)15-14-6-5-13(17)9-11(14)7-8-18-15/h1-4,11,13-15H,5-9H2/t11-,13?,14-,15+/m0/s1
InChIKeyVJVPOVXWLUJATF-PRTUASRFSA-N
MW268.76 g/mol
LogP4.56
Rot. Bonds1

About (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 154714467) has the molecular formula C15H18ClFO and a molecular weight of 268.76 g/mol. Its IUPAC name is (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID154714467
Molecular FormulaC15H18ClFO
Molecular Weight268.76 g/mol
Exact Mass268.10
IUPAC Name(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClFO/c16-12-3-1-10(2-4-12)15-14-6-5-13(17)9-11(14)7-8-18-15/h1-4,11,13-15H,5-9H2/t11-,13?,14-,15+/m0/s1
InChIKeyVJVPOVXWLUJATF-PRTUASRFSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 154714467) is (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is FC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc(Cl)cc2)C1.
What is the InChIKey of (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is VJVPOVXWLUJATF-PRTUASRFSA-N. The full InChI is InChI=1S/C15H18ClFO/c16-12-3-1-10(2-4-12)15-14-6-5-13(17)9-11(14)7-8-18-15/h1-4,11,13-15H,5-9H2/t11-,13?,14-,15+/m0/s1.
What are the key properties of (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
(1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 268.76 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-1-(4-chlorophenyl)-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 154714467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).