4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H11FO2 — CID 150960154

IUPAC4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=C(F)C=CC1(C)C(=O)O
InChIInChI=1S/C9H11FO2/c1-6-5-7(10)3-4-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyLLXSMXUPYPKURA-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.14
Rot. Bonds1

About 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150960154) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150960154
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C=C(F)C=CC1(C)C(=O)O
InChIInChI=1S/C9H11FO2/c1-6-5-7(10)3-4-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyLLXSMXUPYPKURA-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 150960154) is 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1C=C(F)C=CC1(C)C(=O)O.
What is the InChIKey of 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LLXSMXUPYPKURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-6-5-7(10)3-4-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150960154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).