4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol

C22H25F4NO — CID 89311659

IUPAC4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
SMILESC=CCCc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C22H25F4NO/c1-4-5-8-16-10-11-17(23)13-19(16)20(2,3)15-21(28,22(24,25)26)14-18-9-6-7-12-27-18/h4,6-7,9-13,28H,1,5,8,14-15H2,2-3H3
InChIKeyLRYLJFLNEYWJGR-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.54
Rot. Bonds8

About 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol

4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol (PubChem CID 89311659) has the molecular formula C22H25F4NO and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
PubChem CID89311659
Molecular FormulaC22H25F4NO
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol
SMILESC=CCCc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccn1)C(F)(F)F
InChIInChI=1S/C22H25F4NO/c1-4-5-8-16-10-11-17(23)13-19(16)20(2,3)15-21(28,22(24,25)26)14-18-9-6-7-12-27-18/h4,6-7,9-13,28H,1,5,8,14-15H2,2-3H3
InChIKeyLRYLJFLNEYWJGR-UHFFFAOYSA-N
XLogP5.54
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The IUPAC name of 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol (CID 89311659) is 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol.
What is the SMILES notation for 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The canonical SMILES for 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol is C=CCCc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccn1)C(F)(F)F.
What is the InChIKey of 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
The InChIKey is LRYLJFLNEYWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4NO/c1-4-5-8-16-10-11-17(23)13-19(16)20(2,3)15-21(28,22(24,25)26)14-18-9-6-7-12-27-18/h4,6-7,9-13,28H,1,5,8,14-15H2,2-3H3.
What are the key properties of 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol?
4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol has a molecular weight of 395.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enyl-5-fluorophenyl)-1,1,1-trifluoro-4-methyl-2-(pyridin-2-ylmethyl)pentan-2-ol is sourced from PubChem (CID 89311659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).