4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid

C10H12F2O4 — CID 163567893

IUPAC4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)CC(OC)=C1C(F)F
InChIInChI=1S/C10H12F2O4/c1-15-6-3-5(10(13)14)4-7(16-2)8(6)9(11)12/h3,5,9H,4H2,1-2H3,(H,13,14)
InChIKeyFWUABHFFBJCGTH-UHFFFAOYSA-N
MW234.20 g/mol
LogP1.79
Rot. Bonds4

About 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid

4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163567893) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163567893
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)CC(OC)=C1C(F)F
InChIInChI=1S/C10H12F2O4/c1-15-6-3-5(10(13)14)4-7(16-2)8(6)9(11)12/h3,5,9H,4H2,1-2H3,(H,13,14)
InChIKeyFWUABHFFBJCGTH-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 163567893) is 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid is COC1=CC(C(=O)O)CC(OC)=C1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FWUABHFFBJCGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c1-15-6-3-5(10(13)14)4-7(16-2)8(6)9(11)12/h3,5,9H,4H2,1-2H3,(H,13,14).
What are the key properties of 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163567893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).