3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid

C11H6FNO2 — CID 175670670

IUPAC3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
SMILESN#CCc1ccc(F)c(C#CC(=O)O)c1
InChIInChI=1S/C11H6FNO2/c12-10-3-1-8(5-6-13)7-9(10)2-4-11(14)15/h1,3,7H,5H2,(H,14,15)
InChIKeyCNRVVHSBKDFENM-UHFFFAOYSA-N
MW203.17 g/mol
LogP1.33
Rot. Bonds1

About 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid

3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid (PubChem CID 175670670) has the molecular formula C11H6FNO2 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
PubChem CID175670670
Molecular FormulaC11H6FNO2
Molecular Weight203.17 g/mol
Exact Mass203.04
IUPAC Name3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid
SMILESN#CCc1ccc(F)c(C#CC(=O)O)c1
InChIInChI=1S/C11H6FNO2/c12-10-3-1-8(5-6-13)7-9(10)2-4-11(14)15/h1,3,7H,5H2,(H,14,15)
InChIKeyCNRVVHSBKDFENM-UHFFFAOYSA-N
XLogP1.33
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372
4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
CID 63077037
3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
CID 176905219
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
CID 134631147
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-[4-fluoro-3-(4-hydroxybut-1-enyl)phenyl]acetonitrile
CID 170476934
2-[2-fluoro-5-(2-oxopropyl)phenyl]acetonitrile
CID 130870436
4-[5-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutanamide
CID 171899586
2-(4-fluoro-3-phenoxyphenyl)acetonitrile
CID 11172199
2-[3-fluoro-4-(3-oxoprop-1-enyl)phenyl]acetonitrile
CID 169459398

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid?
The IUPAC name of 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid (CID 175670670) is 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid is N#CCc1ccc(F)c(C#CC(=O)O)c1.
What is the InChIKey of 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid?
The InChIKey is CNRVVHSBKDFENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FNO2/c12-10-3-1-8(5-6-13)7-9(10)2-4-11(14)15/h1,3,7H,5H2,(H,14,15).
What are the key properties of 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid?
3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid has a molecular weight of 203.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyanomethyl)-2-fluorophenyl]prop-2-ynoic acid is sourced from PubChem (CID 175670670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).