4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid

C12H13F3O4 — CID 55206438

IUPAC4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
SMILESCOCCCOc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-18-5-2-6-19-10-4-3-8(11(16)17)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYRJSSXJPFGCZIM-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.82
Rot. Bonds6

About 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid

4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid (PubChem CID 55206438) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
PubChem CID55206438
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
SMILESCOCCCOc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-18-5-2-6-19-10-4-3-8(11(16)17)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYRJSSXJPFGCZIM-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
N'-hydroxy-4-(3-methoxypropoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468061
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid (CID 55206438) is 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid is COCCCOc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid?
The InChIKey is YRJSSXJPFGCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-18-5-2-6-19-10-4-3-8(11(16)17)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid?
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 55206438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).