1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid

C11H7F5O2 — CID 83412497

IUPAC1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(F)c(F)c2F)CCC1
InChIInChI=1S/C11H7F5O2/c12-5-4(11(10(17)18)2-1-3-11)6(13)8(15)9(16)7(5)14/h1-3H2,(H,17,18)
InChIKeyHKADGBKPZXVZAF-UHFFFAOYSA-N
MW266.16 g/mol
LogP2.89
Rot. Bonds2

About 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid

1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 83412497) has the molecular formula C11H7F5O2 and a molecular weight of 266.16 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID83412497
Molecular FormulaC11H7F5O2
Molecular Weight266.16 g/mol
Exact Mass266.04
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(F)c(F)c(F)c(F)c2F)CCC1
InChIInChI=1S/C11H7F5O2/c12-5-4(11(10(17)18)2-1-3-11)6(13)8(15)9(16)7(5)14/h1-3H2,(H,17,18)
InChIKeyHKADGBKPZXVZAF-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid (CID 83412497) is 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(F)c(F)c(F)c(F)c2F)CCC1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is HKADGBKPZXVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O2/c12-5-4(11(10(17)18)2-1-3-11)6(13)8(15)9(16)7(5)14/h1-3H2,(H,17,18).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid?
1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 266.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 83412497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).