3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one

C14H15F3O3 — CID 138969081

IUPAC3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one
SMILESCc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)o1
InChIInChI=1S/C14H15F3O3/c1-9-5-6-12(20-9)13(19,14(15,16)17)8-10-3-2-4-11(18)7-10/h5-7,19H,2-4,8H2,1H3/t13-/m1/s1
InChIKeyVMALNXBQQVPRNO-CYBMUJFWSA-N
MW288.26 g/mol
LogP3.41
Rot. Bonds3

About 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one

3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one (PubChem CID 138969081) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one
PubChem CID138969081
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one
SMILESCc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)o1
InChIInChI=1S/C14H15F3O3/c1-9-5-6-12(20-9)13(19,14(15,16)17)8-10-3-2-4-11(18)7-10/h5-7,19H,2-4,8H2,1H3/t13-/m1/s1
InChIKeyVMALNXBQQVPRNO-CYBMUJFWSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one (CID 138969081) is 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one is Cc1ccc([C@](O)(CC2=CC(=O)CCC2)C(F)(F)F)o1.
What is the InChIKey of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one?
The InChIKey is VMALNXBQQVPRNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-9-5-6-12(20-9)13(19,14(15,16)17)8-10-3-2-4-11(18)7-10/h5-7,19H,2-4,8H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one?
3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one has a molecular weight of 288.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propyl]cyclohex-2-en-1-one is sourced from PubChem (CID 138969081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).