2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid

C10H12F2O3 — CID 121304289

IUPAC2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCOC1(F)C=CC=C(F)C1C(=O)O
InChIInChI=1S/C10H12F2O3/c1-2-6-15-10(12)5-3-4-7(11)8(10)9(13)14/h3-5,8H,2,6H2,1H3,(H,13,14)
InChIKeyDPSIUBPOKROXPB-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.20
Rot. Bonds4

About 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid

2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 121304289) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID121304289
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCOC1(F)C=CC=C(F)C1C(=O)O
InChIInChI=1S/C10H12F2O3/c1-2-6-15-10(12)5-3-4-7(11)8(10)9(13)14/h3-5,8H,2,6H2,1H3,(H,13,14)
InChIKeyDPSIUBPOKROXPB-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid (CID 121304289) is 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid is CCCOC1(F)C=CC=C(F)C1C(=O)O.
What is the InChIKey of 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DPSIUBPOKROXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-2-6-15-10(12)5-3-4-7(11)8(10)9(13)14/h3-5,8H,2,6H2,1H3,(H,13,14).
What are the key properties of 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid?
2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 218.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 121304289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).