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

C14H21F3N2O — CID 106705512

IUPACN-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(COCC(F)(F)F)cc21
InChIInChI=1S/C14H21F3N2O/c1-2-18-13-6-4-3-5-11-7-19(8-12(11)13)10-20-9-14(15,16)17/h7-8,13,18H,2-6,9-10H2,1H3
InChIKeyMRUDDKBGUHECTR-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.40
Rot. Bonds5

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

N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 106705512) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID106705512
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC NameN-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCCNC1CCCCc2cn(COCC(F)(F)F)cc21
InChIInChI=1S/C14H21F3N2O/c1-2-18-13-6-4-3-5-11-7-19(8-12(11)13)10-20-9-14(15,16)17/h7-8,13,18H,2-6,9-10H2,1H3
InChIKeyMRUDDKBGUHECTR-UHFFFAOYSA-N
XLogP3.40
TPSA26.19 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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 106705512) is N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CCNC1CCCCc2cn(COCC(F)(F)F)cc21.
What is the InChIKey of N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is MRUDDKBGUHECTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-2-18-13-6-4-3-5-11-7-19(8-12(11)13)10-20-9-14(15,16)17/h7-8,13,18H,2-6,9-10H2,1H3.
What are the key properties of N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 290.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 106705512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).