2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H14F2O4 — CID 172733506

IUPAC2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(F)F)C(C2CC2)C(C(=O)O)=C1
InChIInChI=1S/C13H14F2O4/c1-6-4-8(10(16)17)9(7-2-3-7)13(5-6,11(14)15)12(18)19/h4-5,7,9,11H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyICPMEIWVVZXBCU-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.32
Rot. Bonds4

About 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 172733506) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID172733506
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(F)F)C(C2CC2)C(C(=O)O)=C1
InChIInChI=1S/C13H14F2O4/c1-6-4-8(10(16)17)9(7-2-3-7)13(5-6,11(14)15)12(18)19/h4-5,7,9,11H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKeyICPMEIWVVZXBCU-UHFFFAOYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic 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-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 172733506) is 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(C(F)F)C(C2CC2)C(C(=O)O)=C1.
What is the InChIKey of 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is ICPMEIWVVZXBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-6-4-8(10(16)17)9(7-2-3-7)13(5-6,11(14)15)12(18)19/h4-5,7,9,11H,2-3H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(difluoromethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 172733506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).