1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole

C12H9F6N — CID 138968733

IUPAC1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole
SMILESFC(F)(F)c1[nH]c(C(F)(F)F)c2c1CCC#CCC2
InChIInChI=1S/C12H9F6N/c13-11(14,15)9-7-5-3-1-2-4-6-8(7)10(19-9)12(16,17)18/h19H,3-6H2
InChIKeyBIHARUIEEQFKBK-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.93
Rot. Bonds

About 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole

1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole (PubChem CID 138968733) has the molecular formula C12H9F6N and a molecular weight of 281.20 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole
PubChem CID138968733
Molecular FormulaC12H9F6N
Molecular Weight281.20 g/mol
Exact Mass281.06
IUPAC Name1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole
SMILESFC(F)(F)c1[nH]c(C(F)(F)F)c2c1CCC#CCC2
InChIInChI=1S/C12H9F6N/c13-11(14,15)9-7-5-3-1-2-4-6-8(7)10(19-9)12(16,17)18/h19H,3-6H2
InChIKeyBIHARUIEEQFKBK-UHFFFAOYSA-N
XLogP3.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole?
The IUPAC name of 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole (CID 138968733) is 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole.
What is the SMILES notation for 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole?
The canonical SMILES for 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole is FC(F)(F)c1[nH]c(C(F)(F)F)c2c1CCC#CCC2.
What is the InChIKey of 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole?
The InChIKey is BIHARUIEEQFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N/c13-11(14,15)9-7-5-3-1-2-4-6-8(7)10(19-9)12(16,17)18/h19H,3-6H2.
What are the key properties of 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole?
1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole has a molecular weight of 281.20 g/mol, XLogP of 3.93, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)-6,7-didehydro-4,5,8,9-tetrahydro-2H-cycloocta[c]pyrrole is sourced from PubChem (CID 138968733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).