6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid

C8H7ClF2O2 — CID 139614420

IUPAC6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=CC=C(F)C1CCl
InChIInChI=1S/C8H7ClF2O2/c9-4-5-6(10)2-1-3-8(5,11)7(12)13/h1-3,5H,4H2,(H,12,13)
InChIKeyPLPLJGJYBHMDIW-UHFFFAOYSA-N
MW208.59 g/mol
LogP2.06
Rot. Bonds2

About 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid

6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139614420) has the molecular formula C8H7ClF2O2 and a molecular weight of 208.59 g/mol. Its IUPAC name is 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139614420
Molecular FormulaC8H7ClF2O2
Molecular Weight208.59 g/mol
Exact Mass208.01
IUPAC Name6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(F)C=CC=C(F)C1CCl
InChIInChI=1S/C8H7ClF2O2/c9-4-5-6(10)2-1-3-8(5,11)7(12)13/h1-3,5H,4H2,(H,12,13)
InChIKeyPLPLJGJYBHMDIW-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid (CID 139614420) is 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(F)C=CC=C(F)C1CCl.
What is the InChIKey of 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PLPLJGJYBHMDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O2/c9-4-5-6(10)2-1-3-8(5,11)7(12)13/h1-3,5H,4H2,(H,12,13).
What are the key properties of 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid?
6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 208.59 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139614420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).