1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

C9H7F3O5 — CID 18947887

IUPAC1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCOC1(C(=O)O)C(F)=C(F)C=CC1(F)C(=O)O
InChIInChI=1S/C9H7F3O5/c1-17-9(7(15)16)5(11)4(10)2-3-8(9,12)6(13)14/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyQPMLQLLFADVDFM-UHFFFAOYSA-N
MW252.14 g/mol
LogP0.97
Rot. Bonds3

About 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 18947887) has the molecular formula C9H7F3O5 and a molecular weight of 252.14 g/mol. Its IUPAC name is 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID18947887
Molecular FormulaC9H7F3O5
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCOC1(C(=O)O)C(F)=C(F)C=CC1(F)C(=O)O
InChIInChI=1S/C9H7F3O5/c1-17-9(7(15)16)5(11)4(10)2-3-8(9,12)6(13)14/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyQPMLQLLFADVDFM-UHFFFAOYSA-N
XLogP0.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 18947887) is 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid is COC1(C(=O)O)C(F)=C(F)C=CC1(F)C(=O)O.
What is the InChIKey of 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is QPMLQLLFADVDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5/c1-17-9(7(15)16)5(11)4(10)2-3-8(9,12)6(13)14/h2-3H,1H3,(H,13,14)(H,15,16).
What are the key properties of 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 252.14 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trifluoro-2-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 18947887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).