3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid

C11H10FNO2 — CID 176905219

IUPAC3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
SMILESN#CCc1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C11H10FNO2/c12-10-3-1-8(2-4-11(14)15)7-9(10)5-6-13/h1,3,7H,2,4-5H2,(H,14,15)
InChIKeyQXEJBOVGKAXQIP-UHFFFAOYSA-N
MW207.20 g/mol
LogP1.91
Rot. Bonds4

About 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid

3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid (PubChem CID 176905219) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
PubChem CID176905219
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid
SMILESN#CCc1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C11H10FNO2/c12-10-3-1-8(2-4-11(14)15)7-9(10)5-6-13/h1,3,7H,2,4-5H2,(H,14,15)
InChIKeyQXEJBOVGKAXQIP-UHFFFAOYSA-N
XLogP1.91
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-5-(2-oxopropyl)phenyl]acetonitrile
CID 130870436
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
2-[4-(cyanomethyl)-3-hydroxyphenyl]acetic acid
CID 91883656
2-[3-(bromomethyl)-4-fluorophenyl]acetic acid
CID 99769915
5-(5-ethyl-2-fluorophenyl)pentanoic acid
CID 143472100
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
4-[2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117325377
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
3-(2-fluorophenyl)propanoic acid
CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid (CID 176905219) is 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid is N#CCc1cc(CCC(=O)O)ccc1F.
What is the InChIKey of 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid?
The InChIKey is QXEJBOVGKAXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-10-3-1-8(2-4-11(14)15)7-9(10)5-6-13/h1,3,7H,2,4-5H2,(H,14,15).
What are the key properties of 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid?
3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid has a molecular weight of 207.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyanomethyl)-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 176905219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).