[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol

C12H7F6NO — CID 88591212

IUPAC[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
SMILES[2H]C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H7F6NO/c13-11(14,15)8-3-1-2-7-6(5-20)4-9(12(16,17)18)19-10(7)8/h1-4,20H,5H2/i5D
InChIKeyBWQUVOQHTSQBHD-UICOGKGYSA-N
MW296.19 g/mol
LogP3.76
Rot. Bonds1

About [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol

[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol (PubChem CID 88591212) has the molecular formula C12H7F6NO and a molecular weight of 296.19 g/mol. Its IUPAC name is [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol.

Molecular Properties

Compound Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
PubChem CID88591212
Molecular FormulaC12H7F6NO
Molecular Weight296.19 g/mol
Exact Mass296.05
IUPAC Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol
SMILES[2H]C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C12H7F6NO/c13-11(14,15)8-3-1-2-7-6(5-20)4-9(12(16,17)18)19-10(7)8/h1-4,20H,5H2/i5D
InChIKeyBWQUVOQHTSQBHD-UICOGKGYSA-N
XLogP3.76
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol?
The IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol (CID 88591212) is [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol.
What is the SMILES notation for [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol?
The canonical SMILES for [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol is [2H]C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol?
The InChIKey is BWQUVOQHTSQBHD-UICOGKGYSA-N. The full InChI is InChI=1S/C12H7F6NO/c13-11(14,15)8-3-1-2-7-6(5-20)4-9(12(16,17)18)19-10(7)8/h1-4,20H,5H2/i5D.
What are the key properties of [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol?
[2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol has a molecular weight of 296.19 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis(trifluoromethyl)quinolin-4-yl]-deuteriomethanol is sourced from PubChem (CID 88591212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).