N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C13H21F3N2O — CID 79604273

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCn1c(C)cc(CNCCOCC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N2O/c1-4-18-10(2)7-12(11(18)3)8-17-5-6-19-9-13(14,15)16/h7,17H,4-6,8-9H2,1-3H3
InChIKeyPIWZOMZDRTYIKW-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.79
Rot. Bonds7

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 79604273) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID79604273
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCn1c(C)cc(CNCCOCC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N2O/c1-4-18-10(2)7-12(11(18)3)8-17-5-6-19-9-13(14,15)16/h7,17H,4-6,8-9H2,1-3H3
InChIKeyPIWZOMZDRTYIKW-UHFFFAOYSA-N
XLogP2.79
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.79
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 N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 79604273) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CCn1c(C)cc(CNCCOCC(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is PIWZOMZDRTYIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-4-18-10(2)7-12(11(18)3)8-17-5-6-19-9-13(14,15)16/h7,17H,4-6,8-9H2,1-3H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 278.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 79604273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).