[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene

C9H11F — CID 121449652

IUPAC[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene
SMILES[2H]C([2H])([2H])[C@](C)(F)c1ccccc1
InChIInChI=1S/C9H11F/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/i1D3/t9-/m1/s1
InChIKeyYXRSGWODHVDMSL-DSINHUQQSA-N
MW141.20 g/mol
LogP2.89
Rot. Bonds2

About [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene

[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene (PubChem CID 121449652) has the molecular formula C9H11F and a molecular weight of 141.20 g/mol. Its IUPAC name is [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene.

Molecular Properties

Compound Name[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene
PubChem CID121449652
Molecular FormulaC9H11F
Molecular Weight141.20 g/mol
Exact Mass141.10
IUPAC Name[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene
SMILES[2H]C([2H])([2H])[C@](C)(F)c1ccccc1
InChIInChI=1S/C9H11F/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/i1D3/t9-/m1/s1
InChIKeyYXRSGWODHVDMSL-DSINHUQQSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene?
The IUPAC name of [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene (CID 121449652) is [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene.
What is the SMILES notation for [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene?
The canonical SMILES for [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene is [2H]C([2H])([2H])[C@](C)(F)c1ccccc1.
What is the InChIKey of [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene?
The InChIKey is YXRSGWODHVDMSL-DSINHUQQSA-N. The full InChI is InChI=1S/C9H11F/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3/i1D3/t9-/m1/s1.
What are the key properties of [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene?
[(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene has a molecular weight of 141.20 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trideuterio-2-fluoropropan-2-yl]benzene is sourced from PubChem (CID 121449652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).