1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid

C11H9F3O2 — CID 117114337

IUPAC1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)cc(F)c2F)CCC1
InChIInChI=1S/C11H9F3O2/c12-6-4-7(9(14)8(13)5-6)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16)
InChIKeyRQHOYKDYNKLBNJ-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.61
Rot. Bonds2

About 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid

1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 117114337) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID117114337
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc(F)cc(F)c2F)CCC1
InChIInChI=1S/C11H9F3O2/c12-6-4-7(9(14)8(13)5-6)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16)
InChIKeyRQHOYKDYNKLBNJ-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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

1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-(3-chloro-2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117337097
1-(3-chloro-2,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 117114085
1-(3-bromo-5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 117462812
4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
CID 117465474
1-(2-bromo-5-fluorophenyl)cyclobutane-1-carboxylic acid
CID 117434876
1-(5-chloro-2-fluoro-3-methylphenyl)cyclobutane-1-carboxylic acid
CID 84801765
1-(2-amino-3,5-difluorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702449
1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(2,3,5-trifluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117367168
1-(5-fluoro-2-oxo-1,3-dihydroindol-7-yl)cyclobutane-1-carboxylic acid
CID 117375432

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid (CID 117114337) is 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc(F)cc(F)c2F)CCC1.
What is the InChIKey of 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is RQHOYKDYNKLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-6-4-7(9(14)8(13)5-6)11(10(15)16)2-1-3-11/h4-5H,1-3H2,(H,15,16).
What are the key properties of 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid?
1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 230.18 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trifluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).