N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine

C13H21F3N2O — CID 79098561

IUPACN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-3-17-11(2)12-5-7-18(9-12)6-4-8-19-10-13(14,15)16/h5,7,9,11,17H,3-4,6,8,10H2,1-2H3
InChIKeyQZJWZKKOJPLMQH-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.13
Rot. Bonds8

About N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine

N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (PubChem CID 79098561) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
PubChem CID79098561
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine
SMILESCCNC(C)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-3-17-11(2)12-5-7-18(9-12)6-4-8-19-10-13(14,15)16/h5,7,9,11,17H,3-4,6,8,10H2,1-2H3
InChIKeyQZJWZKKOJPLMQH-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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Related Compounds

CID 14739643
CID 14739643
CID 71695547
CID 71695547
CID 22891637
CID 22891637
CID 14739640
CID 14739640
CID 122642784
CID 122642784
CID 123499372
CID 123499372
CID 137438973
CID 137438973
CID 142520517
CID 142520517
CID 144061715
CID 144061715
CID 178341080
CID 178341080
CID 54961764
CID 54961764
CID 54961814
CID 54961814

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine (CID 79098561) is N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine is CCNC(C)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
The InChIKey is QZJWZKKOJPLMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-3-17-11(2)12-5-7-18(9-12)6-4-8-19-10-13(14,15)16/h5,7,9,11,17H,3-4,6,8,10H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine?
N-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine 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-ethyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 79098561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).