4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid

C11H13FO3 — CID 131617153

IUPAC4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(C)(C)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO3/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,1-3H3,(H,13,14)
InChIKeyOHMZHNBJWCCLNR-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.70
Rot. Bonds2

About 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid

4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid (PubChem CID 131617153) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
PubChem CID131617153
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Name4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
SMILESCC(C)(C)Oc1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H13FO3/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,1-3H3,(H,13,14)
InChIKeyOHMZHNBJWCCLNR-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

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Related Compounds

4-fluoro-3-[(3E,5Z)-2-methylocta-3,5,7-trien-2-yl]oxybenzoic acid
CID 170686279
3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
4-fluoro-3-[4-[(2-methylpropan-2-yl)oxy]anilino]benzoic acid
CID 110452955
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
(3,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005344
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
2-[(2-methylpropan-2-yl)oxy]pyridine-4-carboxylic acid
CID 28996595
1-[4-chloro-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 59637041
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
4-chlorobenzoic acid;fluoromethane
CID 174932068
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
CID 170686528

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid (CID 131617153) is 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid is CC(C)(C)Oc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid?
The InChIKey is OHMZHNBJWCCLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-11(2,3)15-9-6-7(10(13)14)4-5-8(9)12/h4-6H,1-3H3,(H,13,14).
What are the key properties of 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid?
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid has a molecular weight of 212.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid is sourced from PubChem (CID 131617153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).