N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine

C12H23F3N2 — CID 113417857

IUPACN-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)C1CCN(CCNCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2/c1-11(2,3)10-4-6-17(8-10)7-5-16-9-12(13,14)15/h10,16H,4-9H2,1-3H3
InChIKeyPLLMTLWSPGQAKB-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.51
Rot. Bonds4

About N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 113417857) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID113417857
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC NameN-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)C1CCN(CCNCC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2/c1-11(2,3)10-4-6-17(8-10)7-5-16-9-12(13,14)15/h10,16H,4-9H2,1-3H3
InChIKeyPLLMTLWSPGQAKB-UHFFFAOYSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-Tert-butylpyrrolidin-1-yl)-2-fluoropropan-1-amine
CID 70646114
3-(1,1,1-Trifluoro-2-methylpropan-2-yl)pyrrolidine
CID 82600921
3-(2-Methylpropyl)-3-(trifluoromethyl)pyrrolidine
CID 83685670
3-Tert-butyl-3-fluoropyrrolidine
CID 83855262
3-(1,1-Difluoropropyl)-3-ethylpyrrolidine
CID 88977973
2,2,2-trifluoro-N-methyl-N-[(3-methylpyrrolidin-2-yl)methyl]ethanamine
CID 102775663
3-Tert-butyl-4-fluoropyrrolidine
CID 115011654
4-Tert-butyl-3,3-difluoropyrrolidine
CID 115012839
3-Propan-2-yl-3-(trifluoromethyl)pyrrolidine
CID 121289733
4-Tert-butyl-2-(trifluoromethyl)pyrrolidine
CID 122428329
(3S,4S)-3-tert-butyl-4-fluoropyrrolidine
CID 129462945
3-Tert-butyl-2-(trifluoromethyl)pyrrolidine
CID 130368569

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine (CID 113417857) is N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine is CC(C)(C)C1CCN(CCNCC(F)(F)F)C1.
What is the InChIKey of N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is PLLMTLWSPGQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-11(2,3)10-4-6-17(8-10)7-5-16-9-12(13,14)15/h10,16H,4-9H2,1-3H3.
What are the key properties of N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butylpyrrolidin-1-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 113417857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).