6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H6F4O2 — CID 68661211

IUPAC6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H6F4O2/c9-7(8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyWACARFQPAOYTJW-UHFFFAOYSA-N
MW210.13 g/mol
LogP2.08
Rot. Bonds1

About 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68661211) has the molecular formula C8H6F4O2 and a molecular weight of 210.13 g/mol. Its IUPAC name is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68661211
Molecular FormulaC8H6F4O2
Molecular Weight210.13 g/mol
Exact Mass210.03
IUPAC Name6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C8H6F4O2/c9-7(8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyWACARFQPAOYTJW-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 68661211) is 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(F)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WACARFQPAOYTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O2/c9-7(8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14).
What are the key properties of 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 210.13 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68661211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).