6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

C9H10F2O2 — CID 67069679

IUPAC6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(F)C=C(F)C=CC1C(=O)O
InChIInChI=1S/C9H10F2O2/c1-2-9(11)5-6(10)3-4-7(9)8(12)13/h3-5,7H,2H2,1H3,(H,12,13)
InChIKeyITWHTZORIRBSGI-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.23
Rot. Bonds2

About 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67069679) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67069679
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(F)C=C(F)C=CC1C(=O)O
InChIInChI=1S/C9H10F2O2/c1-2-9(11)5-6(10)3-4-7(9)8(12)13/h3-5,7H,2H2,1H3,(H,12,13)
InChIKeyITWHTZORIRBSGI-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid (CID 67069679) is 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is CCC1(F)C=C(F)C=CC1C(=O)O.
What is the InChIKey of 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ITWHTZORIRBSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O2/c1-2-9(11)5-6(10)3-4-7(9)8(12)13/h3-5,7H,2H2,1H3,(H,12,13).
What are the key properties of 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 188.17 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67069679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).