2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid

C14H17F3O3 — CID 66225523

IUPAC2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)CCOc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H17F3O3/c1-13(2,3)6-7-20-11-5-4-9(14(15,16)17)8-10(11)12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyPDPGVAQMMAYYDA-UHFFFAOYSA-N
MW290.28 g/mol
LogP4.22
Rot. Bonds4

About 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid

2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid (PubChem CID 66225523) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
PubChem CID66225523
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)CCOc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H17F3O3/c1-13(2,3)6-7-20-11-5-4-9(14(15,16)17)8-10(11)12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyPDPGVAQMMAYYDA-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-(2-cyclopropylethoxy)-5-(trifluoromethyl)benzoic acid
CID 114157343
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
5-(trifluoromethyl)-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82956237
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid (CID 66225523) is 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid is CC(C)(C)CCOc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid?
The InChIKey is PDPGVAQMMAYYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,3)6-7-20-11-5-4-9(14(15,16)17)8-10(11)12(18)19/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid?
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66225523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).