3-fluoro-4-pentan-3-ylbenzoic acid

C12H15FO2 — CID 83834789

IUPAC3-fluoro-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyDXJHZDAHRRVTJJ-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.43
Rot. Bonds4

About 3-fluoro-4-pentan-3-ylbenzoic acid

3-fluoro-4-pentan-3-ylbenzoic acid (PubChem CID 83834789) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-fluoro-4-pentan-3-ylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-pentan-3-ylbenzoic acid
PubChem CID83834789
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-fluoro-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H15FO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyDXJHZDAHRRVTJJ-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
CID 117347376
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675
4-(1-acetamidoethyl)-3-fluorobenzoic acid
CID 22120485
1-(3-fluoro-4-pentan-3-ylphenyl)cyclopentane-1-carboxylic acid
CID 117446490
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
CID 134401341
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pentan-3-ylbenzoic acid?
The IUPAC name of 3-fluoro-4-pentan-3-ylbenzoic acid (CID 83834789) is 3-fluoro-4-pentan-3-ylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-pentan-3-ylbenzoic acid?
The canonical SMILES for 3-fluoro-4-pentan-3-ylbenzoic acid is CCC(CC)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-pentan-3-ylbenzoic acid?
The InChIKey is DXJHZDAHRRVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-fluoro-4-pentan-3-ylbenzoic acid?
3-fluoro-4-pentan-3-ylbenzoic acid has a molecular weight of 210.25 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pentan-3-ylbenzoic acid is sourced from PubChem (CID 83834789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).