N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine

C13H21F3N2O — CID 79108461

IUPACN-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NCC)c1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-3-5-12(17-4-2)11-6-7-18(10-11)8-9-19-13(14,15)16/h6-7,10,12,17H,3-5,8-9H2,1-2H3
InChIKeyVTMRRNMCXBDKED-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.48
Rot. Bonds8

About N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine

N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108461) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108461
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NCC)c1ccn(CCOC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-3-5-12(17-4-2)11-6-7-18(10-11)8-9-19-13(14,15)16/h6-7,10,12,17H,3-5,8-9H2,1-2H3
InChIKeyVTMRRNMCXBDKED-UHFFFAOYSA-N
XLogP3.48
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine (CID 79108461) is N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine is CCCC(NCC)c1ccn(CCOC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is VTMRRNMCXBDKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-5-12(17-4-2)11-6-7-18(10-11)8-9-19-13(14,15)16/h6-7,10,12,17H,3-5,8-9H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine?
N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-[2-(trifluoromethoxy)ethyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).