2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid

C8H7FO3 — CID 174331541

IUPAC2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=CC1=CCCC(F)=C1C(=O)O
InChIInChI=1S/C8H7FO3/c9-6-3-1-2-5(4-10)7(6)8(11)12/h2,4H,1,3H2,(H,11,12)
InChIKeyVNRWCYCDJATSRG-UHFFFAOYSA-N
MW170.14 g/mol
LogP1.21
Rot. Bonds2

About 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid

2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 174331541) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID174331541
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid
SMILESO=CC1=CCCC(F)=C1C(=O)O
InChIInChI=1S/C8H7FO3/c9-6-3-1-2-5(4-10)7(6)8(11)12/h2,4H,1,3H2,(H,11,12)
InChIKeyVNRWCYCDJATSRG-UHFFFAOYSA-N
XLogP1.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid (CID 174331541) is 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid is O=CC1=CCCC(F)=C1C(=O)O.
What is the InChIKey of 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is VNRWCYCDJATSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3/c9-6-3-1-2-5(4-10)7(6)8(11)12/h2,4H,1,3H2,(H,11,12).
What are the key properties of 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid?
2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 170.14 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-formylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 174331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).