5-fluoro-2-pent-3-ynoxybenzoic acid

C12H11FO3 — CID 104804139

IUPAC5-fluoro-2-pent-3-ynoxybenzoic acid
SMILESCC#CCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11FO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,4,7H2,1H3,(H,14,15)
InChIKeyRREHHARFMLXLAG-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.32
Rot. Bonds4

About 5-fluoro-2-pent-3-ynoxybenzoic acid

5-fluoro-2-pent-3-ynoxybenzoic acid (PubChem CID 104804139) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is 5-fluoro-2-pent-3-ynoxybenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-pent-3-ynoxybenzoic acid
PubChem CID104804139
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name5-fluoro-2-pent-3-ynoxybenzoic acid
SMILESCC#CCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11FO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,4,7H2,1H3,(H,14,15)
InChIKeyRREHHARFMLXLAG-UHFFFAOYSA-N
XLogP2.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynoxy-5-fluorobenzoic acid
CID 115297884
5-fluoro-2-nonoxybenzoic acid
CID 115297915
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
5-fluoro-2-(5-hydroxypentoxy)benzoic acid
CID 115297887
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 115297843
(1S)-1-(4-fluoro-2-pent-3-ynoxyphenyl)ethanol
CID 104808272
2-[4-(diethylamino)-4-oxobutoxy]-5-fluorobenzoic acid
CID 115298048
5-fluoro-2-prop-2-enoxybenzoic acid
CID 63674181
5-fluoro-2-(2-pyridin-4-ylethoxy)benzoic acid
CID 113281429
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-pent-3-ynoxybenzoic acid?
The IUPAC name of 5-fluoro-2-pent-3-ynoxybenzoic acid (CID 104804139) is 5-fluoro-2-pent-3-ynoxybenzoic acid.
What is the SMILES notation for 5-fluoro-2-pent-3-ynoxybenzoic acid?
The canonical SMILES for 5-fluoro-2-pent-3-ynoxybenzoic acid is CC#CCCOc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-pent-3-ynoxybenzoic acid?
The InChIKey is RREHHARFMLXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,4,7H2,1H3,(H,14,15).
What are the key properties of 5-fluoro-2-pent-3-ynoxybenzoic acid?
5-fluoro-2-pent-3-ynoxybenzoic acid has a molecular weight of 222.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-pent-3-ynoxybenzoic acid is sourced from PubChem (CID 104804139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).