3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole

C15H18F3N — CID 153158858

IUPAC3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole
SMILESCC1=C(C(C)C)N=C2C=C(C(F)(F)F)C=CCCC21
InChIInChI=1S/C15H18F3N/c1-9(2)14-10(3)12-7-5-4-6-11(15(16,17)18)8-13(12)19-14/h4,6,8-9,12H,5,7H2,1-3H3
InChIKeyWBYJCEBQUDKJAQ-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.83
Rot. Bonds1

About 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole

3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole (PubChem CID 153158858) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole
PubChem CID153158858
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole
SMILESCC1=C(C(C)C)N=C2C=C(C(F)(F)F)C=CCCC21
InChIInChI=1S/C15H18F3N/c1-9(2)14-10(3)12-7-5-4-6-11(15(16,17)18)8-13(12)19-14/h4,6,8-9,12H,5,7H2,1-3H3
InChIKeyWBYJCEBQUDKJAQ-UHFFFAOYSA-N
XLogP4.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole?
The IUPAC name of 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole (CID 153158858) is 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole.
What is the SMILES notation for 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole?
The canonical SMILES for 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole is CC1=C(C(C)C)N=C2C=C(C(F)(F)F)C=CCCC21.
What is the InChIKey of 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole?
The InChIKey is WBYJCEBQUDKJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N/c1-9(2)14-10(3)12-7-5-4-6-11(15(16,17)18)8-13(12)19-14/h4,6,8-9,12H,5,7H2,1-3H3.
What are the key properties of 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole?
3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole has a molecular weight of 269.31 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3aH-cycloocta[b]pyrrole is sourced from PubChem (CID 153158858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).