[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate

C15H23F5O3 — CID 58901014

IUPAC[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F5O3/c1-4-10(2)11(21)23-13(8-6-5-7-9-13)14(16,17)12(3,22)15(18,19)20/h10,22H,4-9H2,1-3H3
InChIKeyFDPUGDJMQGQPOX-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.23
Rot. Bonds5

About [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate

[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate (PubChem CID 58901014) has the molecular formula C15H23F5O3 and a molecular weight of 346.34 g/mol. Its IUPAC name is [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate
PubChem CID58901014
Molecular FormulaC15H23F5O3
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1
InChIInChI=1S/C15H23F5O3/c1-4-10(2)11(21)23-13(8-6-5-7-9-13)14(16,17)12(3,22)15(18,19)20/h10,22H,4-9H2,1-3H3
InChIKeyFDPUGDJMQGQPOX-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate?
The IUPAC name of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate (CID 58901014) is [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate is CCC(C)C(=O)OC1(C(F)(F)C(C)(O)C(F)(F)F)CCCCC1.
What is the InChIKey of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate?
The InChIKey is FDPUGDJMQGQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O3/c1-4-10(2)11(21)23-13(8-6-5-7-9-13)14(16,17)12(3,22)15(18,19)20/h10,22H,4-9H2,1-3H3.
What are the key properties of [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate?
[1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate has a molecular weight of 346.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 58901014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).