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

C9H9FO4 — CID 150383560

IUPAC6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=CC=C1F
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)4-5(7(11)12)2-3-6(9)10/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHAFVXEXJWPBGDC-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.35
Rot. Bonds2

About 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150383560) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150383560
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=CC=C1F
InChIInChI=1S/C9H9FO4/c1-9(8(13)14)4-5(7(11)12)2-3-6(9)10/h2-3H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHAFVXEXJWPBGDC-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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
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
3,5,6-Trifluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 140262443
6-Fluoro-3-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 149298343
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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150383560) is 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)CC(C(=O)O)=CC=C1F.
What is the InChIKey of 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is HAFVXEXJWPBGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c1-9(8(13)14)4-5(7(11)12)2-3-6(9)10/h2-3H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 200.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150383560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).