methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

C11H11F3O3 — CID 135005587

IUPACmethyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5,9,15H,6H2,1H3/t9-/m1/s1
InChIKeyVOPPMPBWOAUEBO-SECBINFHSA-N
MW248.20 g/mol
LogP2.30
Rot. Bonds3

About methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 135005587) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID135005587
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Namemethyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5,9,15H,6H2,1H3/t9-/m1/s1
InChIKeyVOPPMPBWOAUEBO-SECBINFHSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate (CID 135005587) is methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is VOPPMPBWOAUEBO-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5,9,15H,6H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 248.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 135005587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).