N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine

C13H21F3N2O — CID 79102469

IUPACN-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccn1CCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-3-6-17-11(2)12-5-4-7-18(12)8-9-19-10-13(14,15)16/h4-5,7,11,17H,3,6,8-10H2,1-2H3
InChIKeyUBWYONBTTJLBIC-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.13
Rot. Bonds8

About N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine

N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine (PubChem CID 79102469) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
PubChem CID79102469
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccn1CCOCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-3-6-17-11(2)12-5-4-7-18(12)8-9-19-10-13(14,15)16/h4-5,7,11,17H,3,6,8-10H2,1-2H3
InChIKeyUBWYONBTTJLBIC-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine (CID 79102469) is N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1cccn1CCOCC(F)(F)F.
What is the InChIKey of N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The InChIKey is UBWYONBTTJLBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-6-17-11(2)12-5-4-7-18(12)8-9-19-10-13(14,15)16/h4-5,7,11,17H,3,6,8-10H2,1-2H3.
What are the key properties of N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 79102469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).