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

C9H11FO2 — CID 151919545

IUPAC5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C(F)=CC=CC1(C)C(=O)O
InChIInChI=1S/C9H11FO2/c1-6-7(10)4-3-5-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeySWMCSDJFAAJHRC-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.14
Rot. Bonds1

About 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151919545) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151919545
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1C(F)=CC=CC1(C)C(=O)O
InChIInChI=1S/C9H11FO2/c1-6-7(10)4-3-5-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeySWMCSDJFAAJHRC-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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Related Compounds

1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
(1R)-cyclohexa-2,4-diene-1-carboxylic acid
CID 12625511
1,2-Dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 14223613
Dihydrobenzoic acid
CID 12625499
1.4-Dimethylphthalsaure
CID 22496637
2-(6,6-Dimethylcyclohexa-2,4-dien-1-yl)acetic acid
CID 53446352
(3,4-Dihydrophenyl) propionic acid
CID 58541102
2-Methylphthalic acid
CID 68489298
2-Cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid
CID 123730248
6-Ethyl-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21180539
1-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21264421
(E)-5-fluoro-2-propan-2-ylpent-3-enoic acid
CID 23462513

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 151919545) is 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1C(F)=CC=CC1(C)C(=O)O.
What is the InChIKey of 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SWMCSDJFAAJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-6-7(10)4-3-5-9(6,2)8(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
5-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 5-fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).