2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid

C11H9F3O2 — CID 117331938

IUPAC2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C11H9F3O2/c12-6-1-2-7(13)10(14)9(6)11(3-4-11)5-8(15)16/h1-2H,3-5H2,(H,15,16)
InChIKeyIFAFZNKPNBUEAZ-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.61
Rot. Bonds3

About 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid

2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid (PubChem CID 117331938) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
PubChem CID117331938
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C11H9F3O2/c12-6-1-2-7(13)10(14)9(6)11(3-4-11)5-8(15)16/h1-2H,3-5H2,(H,15,16)
InChIKeyIFAFZNKPNBUEAZ-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,6-difluoro-3-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399171
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468852
2-[1-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]acetic acid
CID 117419143
2-[1-(2-fluoro-3,6-dihydroxyphenyl)cyclopropyl]acetic acid
CID 84790843
2-[1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclopropyl]acetic acid
CID 117361874
2-[1-(4-bromo-2,6-difluorophenyl)cyclopropyl]acetic acid
CID 84814924
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)cyclopropyl]acetic acid
CID 117400294
2-[1-(3-chloro-4-fluorophenyl)cyclopropyl]acetic acid
CID 82391155
1-(2,3,6-trifluorophenyl)cyclopentane-1-carboxylic acid
CID 83412127
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
5-[1-(carboxymethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117393385

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid (CID 117331938) is 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid is O=C(O)CC1(c2c(F)ccc(F)c2F)CC1.
What is the InChIKey of 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid?
The InChIKey is IFAFZNKPNBUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-6-1-2-7(13)10(14)9(6)11(3-4-11)5-8(15)16/h1-2H,3-5H2,(H,15,16).
What are the key properties of 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid?
2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid has a molecular weight of 230.18 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,6-trifluorophenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117331938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).