2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C14H21F3N2O — CID 83208775

IUPAC2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)10-20-7-3-6-19-8-11-4-1-2-5-13(18)12(11)9-19/h8-9,13H,1-7,10,18H2
InChIKeyLSDRQVRAYDKHAW-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83208775) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83208775
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESNC1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)10-20-7-3-6-19-8-11-4-1-2-5-13(18)12(11)9-19/h8-9,13H,1-7,10,18H2
InChIKeyLSDRQVRAYDKHAW-UHFFFAOYSA-N
XLogP3.18
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83208775) is 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is NC1CCCCc2cn(CCCOCC(F)(F)F)cc21.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is LSDRQVRAYDKHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c15-14(16,17)10-20-7-3-6-19-8-11-4-1-2-5-13(18)12(11)9-19/h8-9,13H,1-7,10,18H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 290.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83208775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).