3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H7F3O3 — CID 139759312

IUPAC3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(F)C=C(F)C(F)=CC1C(=O)O
InChIInChI=1S/C8H7F3O3/c1-14-8(11)3-6(10)5(9)2-4(8)7(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQWYQIQYFJGKOSJ-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.72
Rot. Bonds2

About 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid

3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139759312) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139759312
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(F)C=C(F)C(F)=CC1C(=O)O
InChIInChI=1S/C8H7F3O3/c1-14-8(11)3-6(10)5(9)2-4(8)7(12)13/h2-4H,1H3,(H,12,13)
InChIKeyQWYQIQYFJGKOSJ-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 139759312) is 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(F)C=C(F)C(F)=CC1C(=O)O.
What is the InChIKey of 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QWYQIQYFJGKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3/c1-14-8(11)3-6(10)5(9)2-4(8)7(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid?
3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 208.13 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139759312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).