N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

C14H23F3N2O — CID 79097390

IUPACN-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCCNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H23F3N2O/c1-4-18-13(11(2)3)12-5-6-19(9-12)7-8-20-10-14(15,16)17/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeySGFLVRKEWXXVEL-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.37
Rot. Bonds8

About N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine

N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79097390) has the molecular formula C14H23F3N2O and a molecular weight of 292.35 g/mol. Its IUPAC name is N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
PubChem CID79097390
Molecular FormulaC14H23F3N2O
Molecular Weight292.35 g/mol
Exact Mass292.18
IUPAC NameN-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine
SMILESCCNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C
InChIInChI=1S/C14H23F3N2O/c1-4-18-13(11(2)3)12-5-6-19(9-12)7-8-20-10-14(15,16)17/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3
InChIKeySGFLVRKEWXXVEL-UHFFFAOYSA-N
XLogP3.37
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.37
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-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine (CID 79097390) is N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is CCNC(c1ccn(CCOCC(F)(F)F)c1)C(C)C.
What is the InChIKey of N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is SGFLVRKEWXXVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-4-18-13(11(2)3)12-5-6-19(9-12)7-8-20-10-14(15,16)17/h5-6,9,11,13,18H,4,7-8,10H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine?
N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 292.35 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).