[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate

C14H20F6O3 — CID 59705881

IUPAC[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate
SMILESCCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O3/c1-2-11(21)23-10(8-9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h9-10,22H,2-8H2,1H3
InChIKeyITTUTLRMUTXQHV-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.13
Rot. Bonds5

About [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate

[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate (PubChem CID 59705881) has the molecular formula C14H20F6O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate.

Molecular Properties

Compound Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate
PubChem CID59705881
Molecular FormulaC14H20F6O3
Molecular Weight350.30 g/mol
Exact Mass350.13
IUPAC Name[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate
SMILESCCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H20F6O3/c1-2-11(21)23-10(8-9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h9-10,22H,2-8H2,1H3
InChIKeyITTUTLRMUTXQHV-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate?
The IUPAC name of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate (CID 59705881) is [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate.
What is the SMILES notation for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate?
The canonical SMILES for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate is CCC(=O)OC(CC1CCCCC1)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate?
The InChIKey is ITTUTLRMUTXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O3/c1-2-11(21)23-10(8-9-6-4-3-5-7-9)12(22,13(15,16)17)14(18,19)20/h9-10,22H,2-8H2,1H3.
What are the key properties of [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate?
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate has a molecular weight of 350.30 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] propanoate is sourced from PubChem (CID 59705881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).