N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C13H19F3N2 — CID 83208752

IUPACN-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c1-2-17-12-6-4-3-5-10-7-18(8-11(10)12)9-13(14,15)16/h7-8,12,17H,2-6,9H2,1H3
InChIKeyYRGVGQWHTTYYCU-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.43
Rot. Bonds3

About N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208752) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208752
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC NameN-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CC(F)(F)F)cc21
InChIInChI=1S/C13H19F3N2/c1-2-17-12-6-4-3-5-10-7-18(8-11(10)12)9-13(14,15)16/h7-8,12,17H,2-6,9H2,1H3
InChIKeyYRGVGQWHTTYYCU-UHFFFAOYSA-N
XLogP3.43
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208752) is N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(CC(F)(F)F)cc21.
What is the InChIKey of N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is YRGVGQWHTTYYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-2-17-12-6-4-3-5-10-7-18(8-11(10)12)9-13(14,15)16/h7-8,12,17H,2-6,9H2,1H3.
What are the key properties of N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 260.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).