3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid

C13H15FO2 — CID 84725016

IUPAC3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC2(F)CC2)cc1
InChIInChI=1S/C13H15FO2/c14-13(7-8-13)9-11-3-1-10(2-4-11)5-6-12(15)16/h1-4H,5-9H2,(H,15,16)
InChIKeyPXGMIJOXEQEEKG-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.75
Rot. Bonds5

About 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid

3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid (PubChem CID 84725016) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
PubChem CID84725016
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC2(F)CC2)cc1
InChIInChI=1S/C13H15FO2/c14-13(7-8-13)9-11-3-1-10(2-4-11)5-6-12(15)16/h1-4H,5-9H2,(H,15,16)
InChIKeyPXGMIJOXEQEEKG-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
4-[(1-fluorocyclobutyl)methyl]benzoic acid
CID 84722629
3-[4-(3-fluorooxolan-3-yl)phenyl]propanoic acid
CID 84727689
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
4-[(1-fluorocyclooctyl)methyl]benzoic acid
CID 144590205
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
2-[3-[(1-fluorocyclopropyl)methyl]phenyl]acetic acid
CID 84722633
4-[(1-fluorocyclopropyl)methyl]aniline
CID 84717040
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid (CID 84725016) is 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CC2(F)CC2)cc1.
What is the InChIKey of 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid?
The InChIKey is PXGMIJOXEQEEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c14-13(7-8-13)9-11-3-1-10(2-4-11)5-6-12(15)16/h1-4H,5-9H2,(H,15,16).
What are the key properties of 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid?
3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 84725016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).