3-butoxy-5-(trifluoromethyl)benzoic acid

C12H13F3O3 — CID 118349151

IUPAC3-butoxy-5-(trifluoromethyl)benzoic acid
SMILESCCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-3-4-18-10-6-8(11(16)17)5-9(7-10)12(13,14)15/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyTVBXXUAXLAYLRT-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.58
Rot. Bonds5

About 3-butoxy-5-(trifluoromethyl)benzoic acid

3-butoxy-5-(trifluoromethyl)benzoic acid (PubChem CID 118349151) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-butoxy-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-butoxy-5-(trifluoromethyl)benzoic acid
PubChem CID118349151
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-butoxy-5-(trifluoromethyl)benzoic acid
SMILESCCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-3-4-18-10-6-8(11(16)17)5-9(7-10)12(13,14)15/h5-7H,2-4H2,1H3,(H,16,17)
InChIKeyTVBXXUAXLAYLRT-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
CID 66818587
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3-fluoro-5-propoxybenzoic acid
CID 91636267
3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
5-butoxypyridine-3-carboxylic acid
CID 63851154
3-propoxy-5-(trifluoromethyl)phenol
CID 118342805
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
3-butoxy-5-[2-[2-(methylamino)ethoxy]ethylamino]benzoic acid;ethane
CID 166167809
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486531

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-butoxy-5-(trifluoromethyl)benzoic acid (CID 118349151) is 3-butoxy-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-butoxy-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-butoxy-5-(trifluoromethyl)benzoic acid is CCCCOc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-butoxy-5-(trifluoromethyl)benzoic acid?
The InChIKey is TVBXXUAXLAYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-3-4-18-10-6-8(11(16)17)5-9(7-10)12(13,14)15/h5-7H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-butoxy-5-(trifluoromethyl)benzoic acid?
3-butoxy-5-(trifluoromethyl)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118349151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).