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

C15H18F4O3 — CID 14793573

IUPAC2,3,5,6-tetrafluoro-4-octoxybenzoic acid
SMILESCCCCCCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C15H18F4O3/c1-2-3-4-5-6-7-8-22-14-12(18)10(16)9(15(20)21)11(17)13(14)19/h2-8H2,1H3,(H,20,21)
InChIKeyQHPWLSPKOYBAKX-UHFFFAOYSA-N
MW322.30 g/mol
LogP4.68
Rot. Bonds9

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

2,3,5,6-tetrafluoro-4-octoxybenzoic acid (PubChem CID 14793573) has the molecular formula C15H18F4O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-octoxybenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-octoxybenzoic acid
PubChem CID14793573
Molecular FormulaC15H18F4O3
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name2,3,5,6-tetrafluoro-4-octoxybenzoic acid
SMILESCCCCCCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C15H18F4O3/c1-2-3-4-5-6-7-8-22-14-12(18)10(16)9(15(20)21)11(17)13(14)19/h2-8H2,1H3,(H,20,21)
InChIKeyQHPWLSPKOYBAKX-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propoxybenzoic acid
CID 4772907
[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
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-octoxybenzoic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-octoxybenzoic acid (CID 14793573) is 2,3,5,6-tetrafluoro-4-octoxybenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-octoxybenzoic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-octoxybenzoic acid is CCCCCCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-octoxybenzoic acid?
The InChIKey is QHPWLSPKOYBAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O3/c1-2-3-4-5-6-7-8-22-14-12(18)10(16)9(15(20)21)11(17)13(14)19/h2-8H2,1H3,(H,20,21).
What are the key properties of 2,3,5,6-tetrafluoro-4-octoxybenzoic acid?
2,3,5,6-tetrafluoro-4-octoxybenzoic acid has a molecular weight of 322.30 g/mol, XLogP of 4.68, 9 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-octoxybenzoic acid is sourced from PubChem (CID 14793573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).