1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol

C7H4Cl2F3NO — CID 162021036

IUPAC1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)cnc1Cl)C(F)(F)F
InChIInChI=1S/C7H4Cl2F3NO/c8-3-1-4(6(9)13-2-3)5(14)7(10,11)12/h1-2,5,14H
InChIKeyYUTCRNWLBUGAFZ-UHFFFAOYSA-N
MW246.02 g/mol
LogP2.98
Rot. Bonds1

About 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol

1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol (PubChem CID 162021036) has the molecular formula C7H4Cl2F3NO and a molecular weight of 246.02 g/mol. Its IUPAC name is 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol
PubChem CID162021036
Molecular FormulaC7H4Cl2F3NO
Molecular Weight246.02 g/mol
Exact Mass244.96
IUPAC Name1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol
SMILESOC(c1cc(Cl)cnc1Cl)C(F)(F)F
InChIInChI=1S/C7H4Cl2F3NO/c8-3-1-4(6(9)13-2-3)5(14)7(10,11)12/h1-2,5,14H
InChIKeyYUTCRNWLBUGAFZ-UHFFFAOYSA-N
XLogP2.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.02
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol (CID 162021036) is 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol is OC(c1cc(Cl)cnc1Cl)C(F)(F)F.
What is the InChIKey of 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol?
The InChIKey is YUTCRNWLBUGAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2F3NO/c8-3-1-4(6(9)13-2-3)5(14)7(10,11)12/h1-2,5,14H.
What are the key properties of 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol?
1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol has a molecular weight of 246.02 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3-pyridinyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 162021036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).