3-fluoro-2-pentan-2-yloxybenzoic acid

C12H15FO3 — CID 102980945

IUPAC3-fluoro-2-pentan-2-yloxybenzoic acid
SMILESCCCC(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO3/c1-3-5-8(2)16-11-9(12(14)15)6-4-7-10(11)13/h4,6-8H,3,5H2,1-2H3,(H,14,15)
InChIKeyXZYOFEDABRZAML-UHFFFAOYSA-N
MW226.25 g/mol
LogP3.09
Rot. Bonds5

About 3-fluoro-2-pentan-2-yloxybenzoic acid

3-fluoro-2-pentan-2-yloxybenzoic acid (PubChem CID 102980945) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-fluoro-2-pentan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-pentan-2-yloxybenzoic acid
PubChem CID102980945
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-fluoro-2-pentan-2-yloxybenzoic acid
SMILESCCCC(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO3/c1-3-5-8(2)16-11-9(12(14)15)6-4-7-10(11)13/h4,6-8H,3,5H2,1-2H3,(H,14,15)
InChIKeyXZYOFEDABRZAML-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethoxypropan-2-yloxy)-3-fluorobenzoic acid
CID 103487194
3-ethoxy-2-pentan-2-yloxybenzoic acid
CID 107890294
1-(3-fluoro-2-octan-2-yloxyphenyl)ethanone
CID 114058524
2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 115956001
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 66276514
(3-fluoro-2-pentan-2-yloxyphenyl)methanol
CID 107892337
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
1-(3-fluoro-2-pentan-2-yloxyphenyl)propan-2-amine
CID 114012797
2-pentan-2-yloxypyridine-3-carboxylic acid
CID 102980912
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 112612134

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-pentan-2-yloxybenzoic acid?
The IUPAC name of 3-fluoro-2-pentan-2-yloxybenzoic acid (CID 102980945) is 3-fluoro-2-pentan-2-yloxybenzoic acid.
What is the SMILES notation for 3-fluoro-2-pentan-2-yloxybenzoic acid?
The canonical SMILES for 3-fluoro-2-pentan-2-yloxybenzoic acid is CCCC(C)Oc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-pentan-2-yloxybenzoic acid?
The InChIKey is XZYOFEDABRZAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-5-8(2)16-11-9(12(14)15)6-4-7-10(11)13/h4,6-8H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 3-fluoro-2-pentan-2-yloxybenzoic acid?
3-fluoro-2-pentan-2-yloxybenzoic acid has a molecular weight of 226.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-pentan-2-yloxybenzoic acid is sourced from PubChem (CID 102980945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).