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

C13H21F3N2O — CID 79098044

IUPAC2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-10(2)12(17)11-4-6-18(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10,12H,3,5,7,9,17H2,1-2H3
InChIKeyCGLKBXKSAAYOLN-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.11
Rot. Bonds7

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

2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79098044) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
PubChem CID79098044
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H21F3N2O/c1-10(2)12(17)11-4-6-18(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10,12H,3,5,7,9,17H2,1-2H3
InChIKeyCGLKBXKSAAYOLN-UHFFFAOYSA-N
XLogP3.11
TPSA40.18 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 ≤ 53.11
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 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine (CID 79098044) is 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine is CC(C)C(N)c1ccn(CCCOCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is CGLKBXKSAAYOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(2)12(17)11-4-6-18(8-11)5-3-7-19-9-13(14,15)16/h4,6,8,10,12H,3,5,7,9,17H2,1-2H3.
What are the key properties of 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine?
2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 278.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79098044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).