(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene

C13H11F5 — CID 167031298

IUPAC(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene
SMILESC=CC[C@@]1(C)c2cc(F)ccc2C(F)(F)C1(F)F
InChIInChI=1S/C13H11F5/c1-3-6-11(2)10-7-8(14)4-5-9(10)12(15,16)13(11,17)18/h3-5,7H,1,6H2,2H3/t11-/m0/s1
InChIKeySMQAXZQZXHLXRI-NSHDSACASA-N
MW262.22 g/mol
LogP4.40
Rot. Bonds2

About (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene

(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene (PubChem CID 167031298) has the molecular formula C13H11F5 and a molecular weight of 262.22 g/mol. Its IUPAC name is (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene.

Molecular Properties

Compound Name(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene
PubChem CID167031298
Molecular FormulaC13H11F5
Molecular Weight262.22 g/mol
Exact Mass262.08
IUPAC Name(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene
SMILESC=CC[C@@]1(C)c2cc(F)ccc2C(F)(F)C1(F)F
InChIInChI=1S/C13H11F5/c1-3-6-11(2)10-7-8(14)4-5-9(10)12(15,16)13(11,17)18/h3-5,7H,1,6H2,2H3/t11-/m0/s1
InChIKeySMQAXZQZXHLXRI-NSHDSACASA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene?
The IUPAC name of (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene (CID 167031298) is (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene.
What is the SMILES notation for (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene?
The canonical SMILES for (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene is C=CC[C@@]1(C)c2cc(F)ccc2C(F)(F)C1(F)F.
What is the InChIKey of (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene?
The InChIKey is SMQAXZQZXHLXRI-NSHDSACASA-N. The full InChI is InChI=1S/C13H11F5/c1-3-6-11(2)10-7-8(14)4-5-9(10)12(15,16)13(11,17)18/h3-5,7H,1,6H2,2H3/t11-/m0/s1.
What are the key properties of (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene?
(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene has a molecular weight of 262.22 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene is sourced from PubChem (CID 167031298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).