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

C15H23F3N2O — CID 106705513

IUPACN-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCNC1CCCCc2cn(COCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-2-7-19-14-6-4-3-5-12-8-20(9-13(12)14)11-21-10-15(16,17)18/h8-9,14,19H,2-7,10-11H2,1H3
InChIKeyIRNVQHMUCPRUIF-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.79
Rot. Bonds6

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

N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 106705513) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID106705513
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCCNC1CCCCc2cn(COCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-2-7-19-14-6-4-3-5-12-8-20(9-13(12)14)11-21-10-15(16,17)18/h8-9,14,19H,2-7,10-11H2,1H3
InChIKeyIRNVQHMUCPRUIF-UHFFFAOYSA-N
XLogP3.79
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 106705513) is N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCCNC1CCCCc2cn(COCC(F)(F)F)cc21.
What is the InChIKey of N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is IRNVQHMUCPRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-2-7-19-14-6-4-3-5-12-8-20(9-13(12)14)11-21-10-15(16,17)18/h8-9,14,19H,2-7,10-11H2,1H3.
What are the key properties of N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 304.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 106705513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).