(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C19H21FO — CID 154714468

IUPAC(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21FO/c20-17-7-8-18-15(12-17)9-10-21-19(18)16-6-5-13-3-1-2-4-14(13)11-16/h1-6,11,15,17-19H,7-10,12H2/t15-,17?,18-,19+/m0/s1
InChIKeyUFNUZOFEEJWVFI-UXDRXVOSSA-N
MW284.37 g/mol
LogP5.06
Rot. Bonds1

About (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 154714468) has the molecular formula C19H21FO and a molecular weight of 284.37 g/mol. Its IUPAC name is (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID154714468
Molecular FormulaC19H21FO
Molecular Weight284.37 g/mol
Exact Mass284.16
IUPAC Name(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc3ccccc3c2)C1
InChIInChI=1S/C19H21FO/c20-17-7-8-18-15(12-17)9-10-21-19(18)16-6-5-13-3-1-2-4-14(13)11-16/h1-6,11,15,17-19H,7-10,12H2/t15-,17?,18-,19+/m0/s1
InChIKeyUFNUZOFEEJWVFI-UXDRXVOSSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 154714468) is (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is FC1CC[C@H]2[C@@H](CCO[C@@H]2c2ccc3ccccc3c2)C1.
What is the InChIKey of (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is UFNUZOFEEJWVFI-UXDRXVOSSA-N. The full InChI is InChI=1S/C19H21FO/c20-17-7-8-18-15(12-17)9-10-21-19(18)16-6-5-13-3-1-2-4-14(13)11-16/h1-6,11,15,17-19H,7-10,12H2/t15-,17?,18-,19+/m0/s1.
What are the key properties of (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
(1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 284.37 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,8aS)-6-fluoro-1-naphthalen-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 154714468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).