3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid

C6H3F3O4 — CID 154237911

IUPAC3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(F)C(F)(F)C1C(=O)O
InChIInChI=1S/C6H3F3O4/c7-3-1(4(10)11)2(5(12)13)6(3,8)9/h2H,(H,10,11)(H,12,13)
InChIKeyOBHAJCNAXZMJIP-UHFFFAOYSA-N
MW196.08 g/mol
LogP0.64
Rot. Bonds2

About 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid

3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid (PubChem CID 154237911) has the molecular formula C6H3F3O4 and a molecular weight of 196.08 g/mol. Its IUPAC name is 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid
PubChem CID154237911
Molecular FormulaC6H3F3O4
Molecular Weight196.08 g/mol
Exact Mass196.00
IUPAC Name3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1=C(F)C(F)(F)C1C(=O)O
InChIInChI=1S/C6H3F3O4/c7-3-1(4(10)11)2(5(12)13)6(3,8)9/h2H,(H,10,11)(H,12,13)
InChIKeyOBHAJCNAXZMJIP-UHFFFAOYSA-N
XLogP0.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.08
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,4,4-tetrafluorocyclobutene-1,2-dicarboxylic acid
CID 154393408
3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 151396888
4-azido-6-[2-[2-(3-azido-6-carboxy-1,2,4,5-tetrafluorocyclohexa-2,4-dien-1-yl)ethyldisulfanyl]ethyl]-2,3,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
CID 90056789
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
1,2,4,5-tetrafluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 69277428
3,5,6-trifluoro-5-hydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid
CID 67647570
4-amino-3-fluorocyclopent-2-ene-1-carboxylic acid
CID 73242045
6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 19076829
(3S)-2,2-dimethyl-4-oxooxetane-3-carboxylic acid
CID 2314551
(1S)-2,2-bis(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 129382428
2-chloro-5,6,6-trifluorocyclohexa-2,4-diene-1-carbonyl chloride
CID 173294034
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid (CID 154237911) is 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid is O=C(O)C1=C(F)C(F)(F)C1C(=O)O.
What is the InChIKey of 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid?
The InChIKey is OBHAJCNAXZMJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O4/c7-3-1(4(10)11)2(5(12)13)6(3,8)9/h2H,(H,10,11)(H,12,13).
What are the key properties of 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid?
3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid has a molecular weight of 196.08 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 154237911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).