1-fluorocyclohexa-2,4-diene-1-carboxylic acid

C7H7FO2 — CID 21264421

IUPAC1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=CC=CC1
InChIInChI=1S/C7H7FO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10)
InChIKeyURBRXDZKELIXDG-UHFFFAOYSA-N
MW142.13 g/mol
LogP1.30
Rot. Bonds1

About 1-fluorocyclohexa-2,4-diene-1-carboxylic acid

1-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21264421) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 1-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21264421
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=CC=CC1
InChIInChI=1S/C7H7FO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10)
InChIKeyURBRXDZKELIXDG-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 21264421) is 1-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(F)C=CC=CC1.
What is the InChIKey of 1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is URBRXDZKELIXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c8-7(6(9)10)4-2-1-3-5-7/h1-4H,5H2,(H,9,10).
What are the key properties of 1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
1-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 142.13 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21264421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).