2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H9FO4 — CID 151936670

IUPAC2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1F
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14)
InChIKeySZYAGROZFVYBJG-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.00
Rot. Bonds2

About 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151936670) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151936670
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1F
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14)
InChIKeySZYAGROZFVYBJG-UHFFFAOYSA-N
XLogP1.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Methylcyclohexa-1,3-diene-1,3,5-tricarboxylic acid
CID 237713
4-Methylterephthalic acid
CID 70169261
2,4-Dimethyl-terephthalic acid
CID 129812002
1,2,5-Trifluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 17942985
1-Fluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22140233
2-Fluoro-2,4-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 67289224
1,2,4,5-Tetrafluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 69277428
6-Fluoro-3,5-dimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 137427591
1-(Trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 139640647
5-Bromo-6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149615897
1,2-Difluoro-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149669210
2,2-Difluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 149738831

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151936670) is 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1F.
What is the InChIKey of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SZYAGROZFVYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 200.16 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151936670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).