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

C15H23F3N2 — CID 83207896

IUPACN-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2/c1-2-19-14-7-4-3-6-12-10-20(11-13(12)14)9-5-8-15(16,17)18/h10-11,14,19H,2-9H2,1H3
InChIKeyVTDLHJMHGYIOHH-UHFFFAOYSA-N
MW288.36 g/mol
LogP4.21
Rot. Bonds5

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

N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83207896) has the molecular formula C15H23F3N2 and a molecular weight of 288.36 g/mol. Its IUPAC name is N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83207896
Molecular FormulaC15H23F3N2
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC NameN-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(CCCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2/c1-2-19-14-7-4-3-6-12-10-20(11-13(12)14)9-5-8-15(16,17)18/h10-11,14,19H,2-9H2,1H3
InChIKeyVTDLHJMHGYIOHH-UHFFFAOYSA-N
XLogP4.21
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83207896) is N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(CCCC(F)(F)F)cc21.
What is the InChIKey of N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is VTDLHJMHGYIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2/c1-2-19-14-7-4-3-6-12-10-20(11-13(12)14)9-5-8-15(16,17)18/h10-11,14,19H,2-9H2,1H3.
What are the key properties of N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 288.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4,4,4-trifluorobutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83207896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).