[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

C14H19F7O3 — CID 58881425

IUPAC[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-7-5-4-6-8(9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3
InChIKeyVPLJDENVULWHGE-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.08
Rot. Bonds4

About [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate

[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (PubChem CID 58881425) has the molecular formula C14H19F7O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
PubChem CID58881425
Molecular FormulaC14H19F7O3
Molecular Weight368.29 g/mol
Exact Mass368.12
IUPAC Name[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-7-5-4-6-8(9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3
InChIKeyVPLJDENVULWHGE-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The IUPAC name of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate (CID 58881425) is [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The canonical SMILES for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
The InChIKey is VPLJDENVULWHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F7O3/c1-3-11(2,15)10(22)24-9-7-5-4-6-8(9)12(23,13(16,17)18)14(19,20)21/h8-9,23H,3-7H2,1-2H3.
What are the key properties of [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate?
[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate has a molecular weight of 368.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58881425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).