2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid

C13H15FO2 — CID 84725013

IUPAC2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CC2(F)CCC2)c1
InChIInChI=1S/C13H15FO2/c14-13(5-2-6-13)9-11-4-1-3-10(7-11)8-12(15)16/h1,3-4,7H,2,5-6,8-9H2,(H,15,16)
InChIKeyOOEZZJYYJNTMRB-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.75
Rot. Bonds4

About 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid

2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid (PubChem CID 84725013) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid
PubChem CID84725013
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(CC2(F)CCC2)c1
InChIInChI=1S/C13H15FO2/c14-13(5-2-6-13)9-11-4-1-3-10(7-11)8-12(15)16/h1,3-4,7H,2,5-6,8-9H2,(H,15,16)
InChIKeyOOEZZJYYJNTMRB-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid (CID 84725013) is 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid is O=C(O)Cc1cccc(CC2(F)CCC2)c1.
What is the InChIKey of 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid?
The InChIKey is OOEZZJYYJNTMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c14-13(5-2-6-13)9-11-4-1-3-10(7-11)8-12(15)16/h1,3-4,7H,2,5-6,8-9H2,(H,15,16).
What are the key properties of 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid?
2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid has a molecular weight of 222.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-fluorocyclobutyl)methyl]phenyl]acetic acid is sourced from PubChem (CID 84725013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).