4-butoxy-2,3,5,6-tetrafluorobenzoic acid

C11H10F4O3 — CID 4771143

IUPAC4-butoxy-2,3,5,6-tetrafluorobenzoic acid
SMILESCCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3/c1-2-3-4-18-10-8(14)6(12)5(11(16)17)7(13)9(10)15/h2-4H2,1H3,(H,16,17)
InChIKeyNSDKSZPCVZDGTD-UHFFFAOYSA-N
MW266.19 g/mol
LogP3.12
Rot. Bonds5

About 4-butoxy-2,3,5,6-tetrafluorobenzoic acid

4-butoxy-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 4771143) has the molecular formula C11H10F4O3 and a molecular weight of 266.19 g/mol. Its IUPAC name is 4-butoxy-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-butoxy-2,3,5,6-tetrafluorobenzoic acid
PubChem CID4771143
Molecular FormulaC11H10F4O3
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name4-butoxy-2,3,5,6-tetrafluorobenzoic acid
SMILESCCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3/c1-2-3-4-18-10-8(14)6(12)5(11(16)17)7(13)9(10)15/h2-4H2,1H3,(H,16,17)
InChIKeyNSDKSZPCVZDGTD-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.12
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

2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
2,3,5,6-tetrafluoro-4-propoxybenzoic acid
CID 4772907
4-(2-ethenoxyethoxy)-2,3,5,6-tetrafluorobenzoic acid
CID 87178894
[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
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2,5-dibutoxy-4-carboxy-3,6-dimethylbenzoate
CID 58835602
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-butoxy-2,3,5,6-tetrafluorobenzoic acid (CID 4771143) is 4-butoxy-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-butoxy-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-butoxy-2,3,5,6-tetrafluorobenzoic acid is CCCCOc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-butoxy-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is NSDKSZPCVZDGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O3/c1-2-3-4-18-10-8(14)6(12)5(11(16)17)7(13)9(10)15/h2-4H2,1H3,(H,16,17).
What are the key properties of 4-butoxy-2,3,5,6-tetrafluorobenzoic acid?
4-butoxy-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 266.19 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 4771143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).