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

C12H17F3N2 — CID 83208461

IUPACN-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c1-16-11-5-3-2-4-9-6-17(7-10(9)11)8-12(13,14)15/h6-7,11,16H,2-5,8H2,1H3
InChIKeyYMIIXKQKNICJDE-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.04
Rot. Bonds2

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

N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208461) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208461
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC NameN-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CC(F)(F)F)cc21
InChIInChI=1S/C12H17F3N2/c1-16-11-5-3-2-4-9-6-17(7-10(9)11)8-12(13,14)15/h6-7,11,16H,2-5,8H2,1H3
InChIKeyYMIIXKQKNICJDE-UHFFFAOYSA-N
XLogP3.04
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208461) is N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CNC1CCCCc2cn(CC(F)(F)F)cc21.
What is the InChIKey of N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is YMIIXKQKNICJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-16-11-5-3-2-4-9-6-17(7-10(9)11)8-12(13,14)15/h6-7,11,16H,2-5,8H2,1H3.
What are the key properties of N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 246.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).