3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid

C14H17F3O3 — CID 63074638

IUPAC3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)c1ccc(OC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)9-4-6-10(7-5-9)20-11(8-12(18)19)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19)
InChIKeySPJGDHFCOKSTQE-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.77
Rot. Bonds4

About 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid

3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 63074638) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID63074638
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)c1ccc(OC(CC(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O3/c1-13(2,3)9-4-6-10(7-5-9)20-11(8-12(18)19)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19)
InChIKeySPJGDHFCOKSTQE-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
CID 63073593
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
3-(4-tert-butylphenyl)-3-chloropropanoic acid
CID 82366777
2-(4-tert-butylphenoxy)propanoate
CID 71431991
2-(4-tert-butylphenoxy)-N-(2-methylpropyl)propanamide
CID 19204146
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid (CID 63074638) is 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid is CC(C)(C)c1ccc(OC(CC(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is SPJGDHFCOKSTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,3)9-4-6-10(7-5-9)20-11(8-12(18)19)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid?
3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63074638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).