3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine

C8H14F3IN2 — CID 118518310

IUPAC3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESCCC1(N)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C8H14F3IN2/c1-2-7(13)3-4-14(5-7)6(12)8(9,10)11/h6H,2-5,13H2,1H3
InChIKeyYXWQDLJRMCBQCD-UHFFFAOYSA-N
MW322.11 g/mol
LogP2.12
Rot. Bonds2

About 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine

3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (PubChem CID 118518310) has the molecular formula C8H14F3IN2 and a molecular weight of 322.11 g/mol. Its IUPAC name is 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
PubChem CID118518310
Molecular FormulaC8H14F3IN2
Molecular Weight322.11 g/mol
Exact Mass322.02
IUPAC Name3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESCCC1(N)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C8H14F3IN2/c1-2-7(13)3-4-14(5-7)6(12)8(9,10)11/h6H,2-5,13H2,1H3
InChIKeyYXWQDLJRMCBQCD-UHFFFAOYSA-N
XLogP2.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The IUPAC name of 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (CID 118518310) is 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.
What is the SMILES notation for 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The canonical SMILES for 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is CCC1(N)CCN(C(I)C(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The InChIKey is YXWQDLJRMCBQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3IN2/c1-2-7(13)3-4-14(5-7)6(12)8(9,10)11/h6H,2-5,13H2,1H3.
What are the key properties of 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine has a molecular weight of 322.11 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is sourced from PubChem (CID 118518310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).