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

C7H12F3IN2 — CID 89182313

IUPAC3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESCC1(N)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H12F3IN2/c1-6(12)2-3-13(4-6)5(11)7(8,9)10/h5H,2-4,12H2,1H3
InChIKeyVXBVTABSVJRKSL-UHFFFAOYSA-N
MW308.09 g/mol
LogP1.73
Rot. Bonds1

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

3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (PubChem CID 89182313) has the molecular formula C7H12F3IN2 and a molecular weight of 308.09 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
PubChem CID89182313
Molecular FormulaC7H12F3IN2
Molecular Weight308.09 g/mol
Exact Mass308.00
IUPAC Name3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESCC1(N)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H12F3IN2/c1-6(12)2-3-13(4-6)5(11)7(8,9)10/h5H,2-4,12H2,1H3
InChIKeyVXBVTABSVJRKSL-UHFFFAOYSA-N
XLogP1.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.09
LogP ≤ 51.73
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-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (CID 89182313) is 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is CC1(N)CCN(C(I)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The InChIKey is VXBVTABSVJRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3IN2/c1-6(12)2-3-13(4-6)5(11)7(8,9)10/h5H,2-4,12H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine has a molecular weight of 308.09 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is sourced from PubChem (CID 89182313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).