2-(but-3-ynoxymethyl)-4-fluorobenzoic acid

C12H11FO3 — CID 107908800

IUPAC2-(but-3-ynoxymethyl)-4-fluorobenzoic acid
SMILESC#CCCOCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H11FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h1,4-5,7H,3,6,8H2,(H,14,15)
InChIKeyZRUHCXONIOUQCI-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.06
Rot. Bonds5

About 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid

2-(but-3-ynoxymethyl)-4-fluorobenzoic acid (PubChem CID 107908800) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(but-3-ynoxymethyl)-4-fluorobenzoic acid
PubChem CID107908800
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Name2-(but-3-ynoxymethyl)-4-fluorobenzoic acid
SMILESC#CCCOCc1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H11FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h1,4-5,7H,3,6,8H2,(H,14,15)
InChIKeyZRUHCXONIOUQCI-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.06
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-3-enoxymethyl)-4-fluorobenzoic acid
CID 107908390
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-ethyl-4-fluorobenzoic acid
CID 22101376
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
3-(but-3-ynoxymethyl)pyridine-2-carboxylic acid
CID 106795235
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 82793146
5-fluoro-2-(2-propan-2-yloxyethoxymethyl)benzoic acid
CID 63292747
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid (CID 107908800) is 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid is C#CCCOCc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid?
The InChIKey is ZRUHCXONIOUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-3-6-16-8-9-7-10(13)4-5-11(9)12(14)15/h1,4-5,7H,3,6,8H2,(H,14,15).
What are the key properties of 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid?
2-(but-3-ynoxymethyl)-4-fluorobenzoic acid has a molecular weight of 222.21 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-ynoxymethyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107908800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).