6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H6ClFO4 — CID 141406791

IUPAC6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=C(Cl)C1(F)C(=O)O
InChIInChI=1S/C8H6ClFO4/c9-5-3-1-2-4(6(11)12)8(5,10)7(13)14/h1-4H,(H,11,12)(H,13,14)
InChIKeyZMCAWQCBGMSBRW-UHFFFAOYSA-N
MW220.58 g/mol
LogP1.17
Rot. Bonds2

About 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 141406791) has the molecular formula C8H6ClFO4 and a molecular weight of 220.58 g/mol. Its IUPAC name is 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID141406791
Molecular FormulaC8H6ClFO4
Molecular Weight220.58 g/mol
Exact Mass219.99
IUPAC Name6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=C(Cl)C1(F)C(=O)O
InChIInChI=1S/C8H6ClFO4/c9-5-3-1-2-4(6(11)12)8(5,10)7(13)14/h1-4H,(H,11,12)(H,13,14)
InChIKeyZMCAWQCBGMSBRW-UHFFFAOYSA-N
XLogP1.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.58
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 141406791) is 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=CC=C(Cl)C1(F)C(=O)O.
What is the InChIKey of 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is ZMCAWQCBGMSBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4/c9-5-3-1-2-4(6(11)12)8(5,10)7(13)14/h1-4H,(H,11,12)(H,13,14).
What are the key properties of 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 220.58 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 141406791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).