1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H7F3O4 — CID 139640647

IUPAC1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H7F3O4/c10-9(11,12)8(7(15)16)3-1-2-5(4-8)6(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyPFRUTGDHJFPQSK-UHFFFAOYSA-N
MW236.14 g/mol
LogP1.59
Rot. Bonds2

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

1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 139640647) has the molecular formula C9H7F3O4 and a molecular weight of 236.14 g/mol. Its IUPAC name is 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID139640647
Molecular FormulaC9H7F3O4
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H7F3O4/c10-9(11,12)8(7(15)16)3-1-2-5(4-8)6(13)14/h1-3H,4H2,(H,13,14)(H,15,16)
InChIKeyPFRUTGDHJFPQSK-UHFFFAOYSA-N
XLogP1.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 139640647) is 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is PFRUTGDHJFPQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4/c10-9(11,12)8(7(15)16)3-1-2-5(4-8)6(13)14/h1-3H,4H2,(H,13,14)(H,15,16).
What are the key properties of 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 236.14 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 139640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).