6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid

C9H11FO2 — CID 137427591

IUPAC6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)C(F)C(C(=O)O)=C1
InChIInChI=1S/C9H11FO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,6,8H,1-2H3,(H,11,12)
InChIKeyDQTAWZRZZVZYJV-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.93
Rot. Bonds1

About 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid

6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 137427591) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID137427591
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1=CC(C)C(F)C(C(=O)O)=C1
InChIInChI=1S/C9H11FO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,6,8H,1-2H3,(H,11,12)
InChIKeyDQTAWZRZZVZYJV-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid (CID 137427591) is 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid is CC1=CC(C)C(F)C(C(=O)O)=C1.
What is the InChIKey of 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DQTAWZRZZVZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-5-3-6(2)8(10)7(4-5)9(11)12/h3-4,6,8H,1-2H3,(H,11,12).
What are the key properties of 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid?
6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 170.18 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 137427591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).