2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid

C11H11F3O3 — CID 115046288

IUPAC2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
SMILESCC(O)(c1ccc(CC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-10(17,11(12,13)14)8-4-2-7(3-5-8)6-9(15)16/h2-5,17H,6H2,1H3,(H,15,16)
InChIKeyMJTQVUIAMXZEJL-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid

2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid (PubChem CID 115046288) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
PubChem CID115046288
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
SMILESCC(O)(c1ccc(CC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-10(17,11(12,13)14)8-4-2-7(3-5-8)6-9(15)16/h2-5,17H,6H2,1H3,(H,15,16)
InChIKeyMJTQVUIAMXZEJL-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid (CID 115046288) is 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid is CC(O)(c1ccc(CC(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid?
The InChIKey is MJTQVUIAMXZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-10(17,11(12,13)14)8-4-2-7(3-5-8)6-9(15)16/h2-5,17H,6H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid?
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid has a molecular weight of 248.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 115046288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).