3-fluoro-2-pentylbenzoic acid

C12H15FO2 — CID 173336327

IUPAC3-fluoro-2-pentylbenzoic acid
SMILESCCCCCc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO2/c1-2-3-4-6-9-10(12(14)15)7-5-8-11(9)13/h5,7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyBUHHTOSHWQBRQR-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.26
Rot. Bonds5

About 3-fluoro-2-pentylbenzoic acid

3-fluoro-2-pentylbenzoic acid (PubChem CID 173336327) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-fluoro-2-pentylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-pentylbenzoic acid
PubChem CID173336327
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-fluoro-2-pentylbenzoic acid
SMILESCCCCCc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H15FO2/c1-2-3-4-6-9-10(12(14)15)7-5-8-11(9)13/h5,7-8H,2-4,6H2,1H3,(H,14,15)
InChIKeyBUHHTOSHWQBRQR-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-fluorobenzoic acid
CID 52911005
2,3-dihexadecylterephthalic acid
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2,3-di(icosyl)terephthalic acid
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2-nonyl-3-pentylterephthalic acid
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sodium 3-carboxy-2-heptylphenolate
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3-fluoro-2-(fluoromethyl)benzoic acid
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2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
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CID 174772828
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-butoxy-3-fluorobenzoic acid
CID 62648647
decane;phthalic acid
CID 158763790
1-fluoro-2,3-dioctylbenzene
CID 67729666

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-pentylbenzoic acid?
The IUPAC name of 3-fluoro-2-pentylbenzoic acid (CID 173336327) is 3-fluoro-2-pentylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-pentylbenzoic acid?
The canonical SMILES for 3-fluoro-2-pentylbenzoic acid is CCCCCc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-pentylbenzoic acid?
The InChIKey is BUHHTOSHWQBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-2-3-4-6-9-10(12(14)15)7-5-8-11(9)13/h5,7-8H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-2-pentylbenzoic acid?
3-fluoro-2-pentylbenzoic acid has a molecular weight of 210.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-pentylbenzoic acid is sourced from PubChem (CID 173336327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).