(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane

C13H17F3O — CID 10467088

IUPAC(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane
SMILESC=C1C2C[C@@H]3C[C@H](C2)CC1(OCC(F)(F)F)C3
InChIInChI=1S/C13H17F3O/c1-8-11-3-9-2-10(4-11)6-12(8,5-9)17-7-13(14,15)16/h9-11H,1-7H2/t9-,10+,11?,12?
InChIKeyHLGCZYKFEMLOIC-ZYANWLCNSA-N
MW246.27 g/mol
LogP3.70
Rot. Bonds2

About (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane

(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane (PubChem CID 10467088) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane.

Molecular Properties

Compound Name(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane
PubChem CID10467088
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane
SMILESC=C1C2C[C@@H]3C[C@H](C2)CC1(OCC(F)(F)F)C3
InChIInChI=1S/C13H17F3O/c1-8-11-3-9-2-10(4-11)6-12(8,5-9)17-7-13(14,15)16/h9-11H,1-7H2/t9-,10+,11?,12?
InChIKeyHLGCZYKFEMLOIC-ZYANWLCNSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane?
The IUPAC name of (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane (CID 10467088) is (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane.
What is the SMILES notation for (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane?
The canonical SMILES for (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane is C=C1C2C[C@@H]3C[C@H](C2)CC1(OCC(F)(F)F)C3.
What is the InChIKey of (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane?
The InChIKey is HLGCZYKFEMLOIC-ZYANWLCNSA-N. The full InChI is InChI=1S/C13H17F3O/c1-8-11-3-9-2-10(4-11)6-12(8,5-9)17-7-13(14,15)16/h9-11H,1-7H2/t9-,10+,11?,12?.
What are the key properties of (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane?
(5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane has a molecular weight of 246.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2-methylidene-1-(2,2,2-trifluoroethoxy)adamantane is sourced from PubChem (CID 10467088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).