3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid

C11H11F3O4 — CID 164893526

IUPAC3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
SMILESCC(C)Oc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-6(2)17-9-5-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyXFPVXUGBNHKZPA-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.07
Rot. Bonds4

About 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid

3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid (PubChem CID 164893526) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
PubChem CID164893526
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
SMILESCC(C)Oc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-6(2)17-9-5-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-6H,1-2H3,(H,15,16)
InChIKeyXFPVXUGBNHKZPA-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]boronic acid
CID 74788670
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
3-(trifluoromethoxy)-4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]oxybenzoic acid
CID 170681913
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
3-chlorosulfonyl-4-propan-2-yloxybenzoic acid
CID 43145265
1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]ethanone
CID 170997927
3-methoxy-N-methyl-4-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 46539241
3-(1-methylcyclopent-2-en-1-yl)oxy-4-(trifluoromethoxy)benzoic acid
CID 170681865
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid (CID 164893526) is 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid is CC(C)Oc1cc(C(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid?
The InChIKey is XFPVXUGBNHKZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-6(2)17-9-5-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid?
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid has a molecular weight of 264.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 164893526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).