4-bromo-2-butoxy-3-fluorobenzoic acid

C11H12BrFO3 — CID 177115483

IUPAC4-bromo-2-butoxy-3-fluorobenzoic acid
SMILESCCCCOc1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFO3/c1-2-3-6-16-10-7(11(14)15)4-5-8(12)9(10)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyNBDJOURPUAMUKO-UHFFFAOYSA-N
MW291.12 g/mol
LogP3.47
Rot. Bonds5

About 4-bromo-2-butoxy-3-fluorobenzoic acid

4-bromo-2-butoxy-3-fluorobenzoic acid (PubChem CID 177115483) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is 4-bromo-2-butoxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-butoxy-3-fluorobenzoic acid
PubChem CID177115483
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Name4-bromo-2-butoxy-3-fluorobenzoic acid
SMILESCCCCOc1c(C(=O)O)ccc(Br)c1F
InChIInChI=1S/C11H12BrFO3/c1-2-3-6-16-10-7(11(14)15)4-5-8(12)9(10)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyNBDJOURPUAMUKO-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 53.47
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

2-butoxy-3-fluorobenzoic acid
CID 62648647
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
2-butoxy-3-butylbenzoic acid
CID 22223226
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
CID 106647389
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butoxy-3-fluorobenzoic acid?
The IUPAC name of 4-bromo-2-butoxy-3-fluorobenzoic acid (CID 177115483) is 4-bromo-2-butoxy-3-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-2-butoxy-3-fluorobenzoic acid?
The canonical SMILES for 4-bromo-2-butoxy-3-fluorobenzoic acid is CCCCOc1c(C(=O)O)ccc(Br)c1F.
What is the InChIKey of 4-bromo-2-butoxy-3-fluorobenzoic acid?
The InChIKey is NBDJOURPUAMUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-2-3-6-16-10-7(11(14)15)4-5-8(12)9(10)13/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-butoxy-3-fluorobenzoic acid?
4-bromo-2-butoxy-3-fluorobenzoic acid has a molecular weight of 291.12 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butoxy-3-fluorobenzoic acid is sourced from PubChem (CID 177115483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).