2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid

C13H15F3O5 — CID 103377943

IUPAC2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(O)C(C)OC(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O5/c1-7(17)8(2)20-11(12(18)19)9-3-5-10(6-4-9)21-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyMYHAYCKVXXVSTA-UHFFFAOYSA-N
MW308.25 g/mol
LogP2.50
Rot. Bonds6

About 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid

2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 103377943) has the molecular formula C13H15F3O5 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID103377943
Molecular FormulaC13H15F3O5
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCC(O)C(C)OC(C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15F3O5/c1-7(17)8(2)20-11(12(18)19)9-3-5-10(6-4-9)21-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19)
InChIKeyMYHAYCKVXXVSTA-UHFFFAOYSA-N
XLogP2.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-acetamido-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63703455
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
propan-2-ol;trifluoromethoxybenzene
CID 161029707
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 61024530
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63701677
(R)-phenyl-[4-(trifluoromethoxy)phenyl]methanol
CID 95251088
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 103377943) is 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid is CC(O)C(C)OC(C(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is MYHAYCKVXXVSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5/c1-7(17)8(2)20-11(12(18)19)9-3-5-10(6-4-9)21-13(14,15)16/h3-8,11,17H,1-2H3,(H,18,19).
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 308.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 103377943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).