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

C15H23F3N2O — CID 83209246

IUPACN-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-19-14-6-3-2-5-12-9-20(10-13(12)14)7-4-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3
InChIKeyHGCWHRGXWRGQSV-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.44
Rot. Bonds6

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

N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 83209246) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID83209246
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCNC1CCCCc2cn(CCCOCC(F)(F)F)cc21
InChIInChI=1S/C15H23F3N2O/c1-19-14-6-3-2-5-12-9-20(10-13(12)14)7-4-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3
InChIKeyHGCWHRGXWRGQSV-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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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Related Compounds

1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]butan-2-amine
CID 66398653
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]propan-2-amine
CID 66406906
N,2-dimethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
CID 79097541
2-Methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
CID 79098044
N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
CID 79098535
N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
CID 79098561
N-[cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methyl]ethanamine
CID 79098772
N-[1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099551
1-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
CID 79101691
Cyclopropyl-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
CID 79103551
1-cyclopropyl-N-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]methanamine
CID 79104181
N-ethyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
CID 79104636

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 83209246) is N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CNC1CCCCc2cn(CCCOCC(F)(F)F)cc21.
What is the InChIKey of N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is HGCWHRGXWRGQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-19-14-6-3-2-5-12-9-20(10-13(12)14)7-4-8-21-11-15(16,17)18/h9-10,14,19H,2-8,11H2,1H3.
What are the key properties of N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 304.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 83209246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).