3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid

C10H7FO2 — CID 63640259

IUPAC3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
SMILESCc1cc(F)ccc1C#CC(=O)O
InChIInChI=1S/C10H7FO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyURQCCXMADHAZQV-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.57
Rot. Bonds

About 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid

3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid (PubChem CID 63640259) has the molecular formula C10H7FO2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
PubChem CID63640259
Molecular FormulaC10H7FO2
Molecular Weight178.16 g/mol
Exact Mass178.04
IUPAC Name3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid
SMILESCc1cc(F)ccc1C#CC(=O)O
InChIInChI=1S/C10H7FO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyURQCCXMADHAZQV-UHFFFAOYSA-N
XLogP1.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
4-(4-fluoro-2-methylphenyl)-2-methylbut-3-yn-2-amine
CID 63997278
4-(4-fluoro-2-methylphenyl)-2-phenylbut-3-yn-2-ol
CID 146003482
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
CID 82076876
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
CID 66876838
3-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-ynoic acid
CID 170672292
5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
1-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105095672
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid (CID 63640259) is 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid is Cc1cc(F)ccc1C#CC(=O)O.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid?
The InChIKey is URQCCXMADHAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2/c1-7-6-9(11)4-2-8(7)3-5-10(12)13/h2,4,6H,1H3,(H,12,13).
What are the key properties of 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid?
3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid has a molecular weight of 178.16 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)prop-2-ynoic acid is sourced from PubChem (CID 63640259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).