(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one

C16H19FO — CID 132551587

IUPAC(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
SMILESCc1cccc2c1C(C)C[C@@H](F)[C@]21CCCC1=O
InChIInChI=1S/C16H19FO/c1-10-5-3-6-12-15(10)11(2)9-13(17)16(12)8-4-7-14(16)18/h3,5-6,11,13H,4,7-9H2,1-2H3/t11?,13-,16+/m1/s1
InChIKeyXAVKRNIALCHNFB-ZYFAKELQSA-N
MW246.32 g/mol
LogP3.83
Rot. Bonds

About (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one

(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one (PubChem CID 132551587) has the molecular formula C16H19FO and a molecular weight of 246.32 g/mol. Its IUPAC name is (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one.

Molecular Properties

Compound Name(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
PubChem CID132551587
Molecular FormulaC16H19FO
Molecular Weight246.32 g/mol
Exact Mass246.14
IUPAC Name(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
SMILESCc1cccc2c1C(C)C[C@@H](F)[C@]21CCCC1=O
InChIInChI=1S/C16H19FO/c1-10-5-3-6-12-15(10)11(2)9-13(17)16(12)8-4-7-14(16)18/h3,5-6,11,13H,4,7-9H2,1-2H3/t11?,13-,16+/m1/s1
InChIKeyXAVKRNIALCHNFB-ZYFAKELQSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The IUPAC name of (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one (CID 132551587) is (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one.
What is the SMILES notation for (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The canonical SMILES for (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one is Cc1cccc2c1C(C)C[C@@H](F)[C@]21CCCC1=O.
What is the InChIKey of (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
The InChIKey is XAVKRNIALCHNFB-ZYFAKELQSA-N. The full InChI is InChI=1S/C16H19FO/c1-10-5-3-6-12-15(10)11(2)9-13(17)16(12)8-4-7-14(16)18/h3,5-6,11,13H,4,7-9H2,1-2H3/t11?,13-,16+/m1/s1.
What are the key properties of (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one?
(3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one has a molecular weight of 246.32 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-fluoro-1,8-dimethylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one is sourced from PubChem (CID 132551587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).