2-butoxy-3-fluorobenzoic acid

C11H13FO3 — CID 62648647

IUPAC2-butoxy-3-fluorobenzoic acid
SMILESCCCCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H13FO3/c1-2-3-7-15-10-8(11(13)14)5-4-6-9(10)12/h4-6H,2-3,7H2,1H3,(H,13,14)
InChIKeyFLBBZRCJODDIME-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.70
Rot. Bonds5

About 2-butoxy-3-fluorobenzoic acid

2-butoxy-3-fluorobenzoic acid (PubChem CID 62648647) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 2-butoxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-butoxy-3-fluorobenzoic acid
PubChem CID62648647
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name2-butoxy-3-fluorobenzoic acid
SMILESCCCCOc1c(F)cccc1C(=O)O
InChIInChI=1S/C11H13FO3/c1-2-3-7-15-10-8(11(13)14)5-4-6-9(10)12/h4-6H,2-3,7H2,1H3,(H,13,14)
InChIKeyFLBBZRCJODDIME-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253
2-butoxy-3-butylbenzoic acid
CID 22223226
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483
3-amino-2-pentoxybenzoic acid
CID 112579762
2-heptoxy-3-methylbenzoic acid
CID 54560597
3-butoxy-2-methoxybenzoic acid
CID 82161610
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
3-chloro-2-heptoxybenzoic acid
CID 112611877
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-fluorobenzoic acid?
The IUPAC name of 2-butoxy-3-fluorobenzoic acid (CID 62648647) is 2-butoxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-butoxy-3-fluorobenzoic acid?
The canonical SMILES for 2-butoxy-3-fluorobenzoic acid is CCCCOc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-butoxy-3-fluorobenzoic acid?
The InChIKey is FLBBZRCJODDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-2-3-7-15-10-8(11(13)14)5-4-6-9(10)12/h4-6H,2-3,7H2,1H3,(H,13,14).
What are the key properties of 2-butoxy-3-fluorobenzoic acid?
2-butoxy-3-fluorobenzoic acid has a molecular weight of 212.22 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-fluorobenzoic acid is sourced from PubChem (CID 62648647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).