4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid

C9H6ClFO2 — CID 174565781

IUPAC4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1C=C(Cl)C=CC1(F)C(=O)O
InChIInChI=1S/C9H6ClFO2/c1-2-6-5-7(10)3-4-9(6,11)8(12)13/h1,3-6H,(H,12,13)
InChIKeyBYRIAQBFBNDNQK-UHFFFAOYSA-N
MW200.60 g/mol
LogP1.72
Rot. Bonds1

About 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid

4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174565781) has the molecular formula C9H6ClFO2 and a molecular weight of 200.60 g/mol. Its IUPAC name is 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174565781
Molecular FormulaC9H6ClFO2
Molecular Weight200.60 g/mol
Exact Mass200.00
IUPAC Name4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESC#CC1C=C(Cl)C=CC1(F)C(=O)O
InChIInChI=1S/C9H6ClFO2/c1-2-6-5-7(10)3-4-9(6,11)8(12)13/h1,3-6H,(H,12,13)
InChIKeyBYRIAQBFBNDNQK-UHFFFAOYSA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.60
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 174565781) is 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid is C#CC1C=C(Cl)C=CC1(F)C(=O)O.
What is the InChIKey of 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BYRIAQBFBNDNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO2/c1-2-6-5-7(10)3-4-9(6,11)8(12)13/h1,3-6H,(H,12,13).
What are the key properties of 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 200.60 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethynyl-1-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174565781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).