(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane

C20H26F2 — CID 10852063

IUPAC(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane
SMILESFC12CC3C[C@H](C1)/C(=C1/[C@@H]4CC5C[C@H]1CC(F)(C5)C4)[C@@H](C3)C2
InChIInChI=1S/C20H26F2/c21-19-5-11-1-13(7-19)17(14(2-11)8-19)18-15-3-12-4-16(18)10-20(22,6-12)9-15/h11-16H,1-10H2/b18-17-/t11?,12?,13-,14+,15+,16-,19?,20?
InChIKeyUQMNLHFYBDZFRU-UOSCICOQSA-N
MW304.42 g/mol
LogP5.38
Rot. Bonds

About (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane

(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane (PubChem CID 10852063) has the molecular formula C20H26F2 and a molecular weight of 304.42 g/mol. Its IUPAC name is (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane.

Molecular Properties

Compound Name(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane
PubChem CID10852063
Molecular FormulaC20H26F2
Molecular Weight304.42 g/mol
Exact Mass304.20
IUPAC Name(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane
SMILESFC12CC3C[C@H](C1)/C(=C1/[C@@H]4CC5C[C@H]1CC(F)(C5)C4)[C@@H](C3)C2
InChIInChI=1S/C20H26F2/c21-19-5-11-1-13(7-19)17(14(2-11)8-19)18-15-3-12-4-16(18)10-20(22,6-12)9-15/h11-16H,1-10H2/b18-17-/t11?,12?,13-,14+,15+,16-,19?,20?
InChIKeyUQMNLHFYBDZFRU-UOSCICOQSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane with MolForge

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Related Compounds

1-fluoro-4-methylideneadamantane
CID 15306993
2-[(1R,3S)-5-fluoro-2-adamantylidene]ethanol
CID 10081394
1-fluoro-3,7-dimethylbicyclo[3.3.1]nonane
CID 170122585
[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol
CID 10037208
1'-fluorospiro[1,3-dioxolane-2,4'-adamantane]
CID 91619929
2-(5-fluoro-2-adamantyl)acetic acid
CID 118370509
(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
CID 101019759
(1S,5R)-3-fluorotricyclo[3.3.1.03,7]nonan-9-one
CID 10654444
5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one
CID 171846402
2-oxoadamantane-1-carboxylate
CID 73131505
(3R,5S)-1-methyl-4-methylideneadamantane
CID 10034924
5-chloroadamantane-2-thione
CID 15319770

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane?
The IUPAC name of (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane (CID 10852063) is (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane.
What is the SMILES notation for (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane?
The canonical SMILES for (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane is FC12CC3C[C@H](C1)/C(=C1/[C@@H]4CC5C[C@H]1CC(F)(C5)C4)[C@@H](C3)C2.
What is the InChIKey of (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane?
The InChIKey is UQMNLHFYBDZFRU-UOSCICOQSA-N. The full InChI is InChI=1S/C20H26F2/c21-19-5-11-1-13(7-19)17(14(2-11)8-19)18-15-3-12-4-16(18)10-20(22,6-12)9-15/h11-16H,1-10H2/b18-17-/t11?,12?,13-,14+,15+,16-,19?,20?.
What are the key properties of (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane?
(3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane has a molecular weight of 304.42 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-fluoro-4-[(1R,3S)-5-fluoro-2-adamantylidene]adamantane is sourced from PubChem (CID 10852063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).