3-propoxy-4-(trifluoromethoxy)benzoic acid

C11H11F3O4 — CID 170682125

IUPAC3-propoxy-4-(trifluoromethoxy)benzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-4,6H,2,5H2,1H3,(H,15,16)
InChIKeyMJXHXAZODZMWJZ-UHFFFAOYSA-N
MW264.20 g/mol
LogP3.07
Rot. Bonds5

About 3-propoxy-4-(trifluoromethoxy)benzoic acid

3-propoxy-4-(trifluoromethoxy)benzoic acid (PubChem CID 170682125) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 3-propoxy-4-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-propoxy-4-(trifluoromethoxy)benzoic acid
PubChem CID170682125
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name3-propoxy-4-(trifluoromethoxy)benzoic acid
SMILESCCCOc1cc(C(=O)O)ccc1OC(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-4,6H,2,5H2,1H3,(H,15,16)
InChIKeyMJXHXAZODZMWJZ-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-prop-2-ynoxy-4-(trifluoromethoxy)benzoic acid
CID 170682084
4-iodo-3-propoxybenzoic acid
CID 68960644
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
3-(4-fluorophenyl)-4-propoxybenzoic acid
CID 134391719
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-(methanesulfonamido)-4-propoxybenzoic acid
CID 110504278
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048

Frequently Asked Questions

What is the IUPAC name of 3-propoxy-4-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-propoxy-4-(trifluoromethoxy)benzoic acid (CID 170682125) is 3-propoxy-4-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-propoxy-4-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-propoxy-4-(trifluoromethoxy)benzoic acid is CCCOc1cc(C(=O)O)ccc1OC(F)(F)F.
What is the InChIKey of 3-propoxy-4-(trifluoromethoxy)benzoic acid?
The InChIKey is MJXHXAZODZMWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-2-5-17-9-6-7(10(15)16)3-4-8(9)18-11(12,13)14/h3-4,6H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-propoxy-4-(trifluoromethoxy)benzoic acid?
3-propoxy-4-(trifluoromethoxy)benzoic acid has a molecular weight of 264.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxy-4-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 170682125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).