2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C10H7F3O2 — CID 59448560

IUPAC2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-5-6(8)4-7(5)9(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyJCJDKVYEGKTCEP-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.43
Rot. Bonds1

About 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 59448560) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID59448560
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESO=C(O)C1Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-5-6(8)4-7(5)9(14)15/h1-3,7H,4H2,(H,14,15)
InChIKeyJCJDKVYEGKTCEP-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 59448560) is 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is O=C(O)C1Cc2c1cccc2C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is JCJDKVYEGKTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-5-6(8)4-7(5)9(14)15/h1-3,7H,4H2,(H,14,15).
What are the key properties of 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 216.16 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 59448560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).