2,3,5,6-tetrafluoro-4-propoxybenzoic acid

C10H8F4O3 — CID 4772907

IUPAC2,3,5,6-tetrafluoro-4-propoxybenzoic acid
SMILESCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H8F4O3/c1-2-3-17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h2-3H2,1H3,(H,15,16)
InChIKeyHQPRABISJIOOLI-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.73
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-propoxybenzoic acid

2,3,5,6-tetrafluoro-4-propoxybenzoic acid (PubChem CID 4772907) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-propoxybenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-propoxybenzoic acid
PubChem CID4772907
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name2,3,5,6-tetrafluoro-4-propoxybenzoic acid
SMILESCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C10H8F4O3/c1-2-3-17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h2-3H2,1H3,(H,15,16)
InChIKeyHQPRABISJIOOLI-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
4-(2-ethenoxyethoxy)-2,3,5,6-tetrafluorobenzoic acid
CID 87178894
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
1,2,3,4,5-pentafluoro-6-(2-propoxyethoxy)benzene
CID 91691408
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
[3,6,7,10,11-pentakis[(2,3,5,6-tetrafluoro-4-hexoxybenzoyl)oxy]triphenylen-2-yl] 2,3,5,6-tetrafluoro-4-hexoxybenzoate
CID 59683764

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-propoxybenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-propoxybenzoic acid (CID 4772907) is 2,3,5,6-tetrafluoro-4-propoxybenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-propoxybenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-propoxybenzoic acid is CCCOc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-propoxybenzoic acid?
The InChIKey is HQPRABISJIOOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-2-3-17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h2-3H2,1H3,(H,15,16).
What are the key properties of 2,3,5,6-tetrafluoro-4-propoxybenzoic acid?
2,3,5,6-tetrafluoro-4-propoxybenzoic acid has a molecular weight of 252.16 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-propoxybenzoic acid is sourced from PubChem (CID 4772907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).