3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid

C12H13F3O3 — CID 64552924

IUPAC3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-5-9(11(16)17)6-8(2)10(7)18-4-3-12(13,14)15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyMRHAZNNIFSYBMB-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.33
Rot. Bonds4

About 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid

3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 64552924) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID64552924
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OCCC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-7-5-9(11(16)17)6-8(2)10(7)18-4-3-12(13,14)15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyMRHAZNNIFSYBMB-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
1-[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64565529
3,5-dichloro-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552928
4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
CID 28932799
3,5-dimethyl-4-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 28932856
2-propyl-6-(3,3,3-trifluoropropoxy)pyridine-4-carboxylic acid
CID 113379652
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid (CID 64552924) is 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid is Cc1cc(C(=O)O)cc(C)c1OCCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is MRHAZNNIFSYBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-7-5-9(11(16)17)6-8(2)10(7)18-4-3-12(13,14)15/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid?
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 64552924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).