2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid

C18H18F6O4 — CID 166956227

IUPAC2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OC1CC2CC1C(C(=O)O)(C(F)(F)F)C2)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C18H18F6O4/c19-17(20,21)15(6-8-1-2-10(15)3-8)14(27)28-12-5-9-4-11(12)16(7-9,13(25)26)18(22,23)24/h1-2,8-12H,3-7H2,(H,25,26)
InChIKeyNMUIJAWIPZTHKS-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.11
Rot. Bonds3

About 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid

2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 166956227) has the molecular formula C18H18F6O4 and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID166956227
Molecular FormulaC18H18F6O4
Molecular Weight412.33 g/mol
Exact Mass412.11
IUPAC Name2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(OC1CC2CC1C(C(=O)O)(C(F)(F)F)C2)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C18H18F6O4/c19-17(20,21)15(6-8-1-2-10(15)3-8)14(27)28-12-5-9-4-11(12)16(7-9,13(25)26)18(22,23)24/h1-2,8-12H,3-7H2,(H,25,26)
InChIKeyNMUIJAWIPZTHKS-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid (CID 166956227) is 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid is O=C(OC1CC2CC1C(C(=O)O)(C(F)(F)F)C2)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NMUIJAWIPZTHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6O4/c19-17(20,21)15(6-8-1-2-10(15)3-8)14(27)28-12-5-9-4-11(12)16(7-9,13(25)26)18(22,23)24/h1-2,8-12H,3-7H2,(H,25,26).
What are the key properties of 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid?
2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 412.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6-[2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 166956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).