5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid

C8H6F4O2 — CID 21098975

IUPAC5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(F)(C(F)(F)F)C1
InChIInChI=1S/C8H6F4O2/c9-7(8(10,11)12)3-1-2-5(4-7)6(13)14/h1-3H,4H2,(H,13,14)
InChIKeyNNFCNNPPSYBARM-UHFFFAOYSA-N
MW210.13 g/mol
LogP2.23
Rot. Bonds1

About 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid

5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 21098975) has the molecular formula C8H6F4O2 and a molecular weight of 210.13 g/mol. Its IUPAC name is 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID21098975
Molecular FormulaC8H6F4O2
Molecular Weight210.13 g/mol
Exact Mass210.03
IUPAC Name5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(F)(C(F)(F)F)C1
InChIInChI=1S/C8H6F4O2/c9-7(8(10,11)12)3-1-2-5(4-7)6(13)14/h1-3H,4H2,(H,13,14)
InChIKeyNNFCNNPPSYBARM-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 21098975) is 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=CC(F)(C(F)(F)F)C1.
What is the InChIKey of 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NNFCNNPPSYBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O2/c9-7(8(10,11)12)3-1-2-5(4-7)6(13)14/h1-3H,4H2,(H,13,14).
What are the key properties of 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid?
5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 210.13 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 21098975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).