1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol

C9H8F5NO — CID 176556839

IUPAC1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol
SMILESOC(C(F)(F)F)C(F)(CF)c1ccccn1
InChIInChI=1S/C9H8F5NO/c10-5-8(11,7(16)9(12,13)14)6-3-1-2-4-15-6/h1-4,7,16H,5H2
InChIKeySTEVJRCCMIGUDC-UHFFFAOYSA-N
MW241.16 g/mol
LogP2.14
Rot. Bonds3

About 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol

1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol (PubChem CID 176556839) has the molecular formula C9H8F5NO and a molecular weight of 241.16 g/mol. Its IUPAC name is 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol.

Molecular Properties

Compound Name1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol
PubChem CID176556839
Molecular FormulaC9H8F5NO
Molecular Weight241.16 g/mol
Exact Mass241.05
IUPAC Name1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol
SMILESOC(C(F)(F)F)C(F)(CF)c1ccccn1
InChIInChI=1S/C9H8F5NO/c10-5-8(11,7(16)9(12,13)14)6-3-1-2-4-15-6/h1-4,7,16H,5H2
InChIKeySTEVJRCCMIGUDC-UHFFFAOYSA-N
XLogP2.14
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol?
The IUPAC name of 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol (CID 176556839) is 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol.
What is the SMILES notation for 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol?
The canonical SMILES for 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol is OC(C(F)(F)F)C(F)(CF)c1ccccn1.
What is the InChIKey of 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol?
The InChIKey is STEVJRCCMIGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO/c10-5-8(11,7(16)9(12,13)14)6-3-1-2-4-15-6/h1-4,7,16H,5H2.
What are the key properties of 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol?
1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol has a molecular weight of 241.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,4-pentafluoro-3-pyridin-2-ylbutan-2-ol is sourced from PubChem (CID 176556839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).