ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

C14H27F3N2 — CID 145047574

IUPACethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCC.CC.CN1CC2=C(C1)CN(CC(F)(F)F)CC2
InChIInChI=1S/C10H15F3N2.2C2H6/c1-14-4-8-2-3-15(6-9(8)5-14)7-10(11,12)13;2*1-2/h2-7H2,1H3;2*1-2H3
InChIKeyLIOXKICCQGAGCY-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.55
Rot. Bonds1

About ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine

ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 145047574) has the molecular formula C14H27F3N2 and a molecular weight of 280.38 g/mol. Its IUPAC name is ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Nameethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID145047574
Molecular FormulaC14H27F3N2
Molecular Weight280.38 g/mol
Exact Mass280.21
IUPAC Nameethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCC.CC.CN1CC2=C(C1)CN(CC(F)(F)F)CC2
InChIInChI=1S/C10H15F3N2.2C2H6/c1-14-4-8-2-3-15(6-9(8)5-14)7-10(11,12)13;2*1-2/h2-7H2,1H3;2*1-2H3
InChIKeyLIOXKICCQGAGCY-UHFFFAOYSA-N
XLogP3.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine (CID 145047574) is ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is CC.CC.CN1CC2=C(C1)CN(CC(F)(F)F)CC2.
What is the InChIKey of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is LIOXKICCQGAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2.2C2H6/c1-14-4-8-2-3-15(6-9(8)5-14)7-10(11,12)13;2*1-2/h2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine?
ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 280.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-(2,2,2-trifluoroethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 145047574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).