(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol

C8H4BrF6NO — CID 97114288

IUPAC(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol
SMILESO[C@@H](c1cc(C(F)(F)F)ncc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF6NO/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15/h1-2,6,17H/t6-/m0/s1
InChIKeyFFCWYSAHZZYWLC-LURJTMIESA-N
MW324.02 g/mol
LogP3.46
Rot. Bonds1

About (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol

(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 97114288) has the molecular formula C8H4BrF6NO and a molecular weight of 324.02 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID97114288
Molecular FormulaC8H4BrF6NO
Molecular Weight324.02 g/mol
Exact Mass322.94
IUPAC Name(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol
SMILESO[C@@H](c1cc(C(F)(F)F)ncc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF6NO/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15/h1-2,6,17H/t6-/m0/s1
InChIKeyFFCWYSAHZZYWLC-LURJTMIESA-N
XLogP3.46
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol (CID 97114288) is (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol is O[C@@H](c1cc(C(F)(F)F)ncc1Br)C(F)(F)F.
What is the InChIKey of (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is FFCWYSAHZZYWLC-LURJTMIESA-N. The full InChI is InChI=1S/C8H4BrF6NO/c9-4-2-16-5(7(10,11)12)1-3(4)6(17)8(13,14)15/h1-2,6,17H/t6-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol?
(1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 324.02 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 97114288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).