2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene

C13H17F — CID 168724784

IUPAC2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene
SMILES[2H]C([2H])=C(c1cccc(F)c1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C13H17F/c1-9(2)10-7-6-8-11(14)12(10)13(3,4)5/h6-8H,1H2,2-5H3/i1D2,2D3
InChIKeyOPVSCNCGQQWSIV-KPAILUHGSA-N
MW197.31 g/mol
LogP4.16
Rot. Bonds2

About 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene

2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene (PubChem CID 168724784) has the molecular formula C13H17F and a molecular weight of 197.31 g/mol. Its IUPAC name is 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene
PubChem CID168724784
Molecular FormulaC13H17F
Molecular Weight197.31 g/mol
Exact Mass197.16
IUPAC Name2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene
SMILES[2H]C([2H])=C(c1cccc(F)c1C(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C13H17F/c1-9(2)10-7-6-8-11(14)12(10)13(3,4)5/h6-8H,1H2,2-5H3/i1D2,2D3
InChIKeyOPVSCNCGQQWSIV-KPAILUHGSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene?
The IUPAC name of 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene (CID 168724784) is 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene.
What is the SMILES notation for 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene?
The canonical SMILES for 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene is [2H]C([2H])=C(c1cccc(F)c1C(C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene?
The InChIKey is OPVSCNCGQQWSIV-KPAILUHGSA-N. The full InChI is InChI=1S/C13H17F/c1-9(2)10-7-6-8-11(14)12(10)13(3,4)5/h6-8H,1H2,2-5H3/i1D2,2D3.
What are the key properties of 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene?
2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene has a molecular weight of 197.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-fluoro-3-(1,1,3,3,3-pentadeuterioprop-1-en-2-yl)benzene is sourced from PubChem (CID 168724784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).