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

C7H11F4IN2 — CID 89182266

IUPAC3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESNC1(CF)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H11F4IN2/c8-3-6(13)1-2-14(4-6)5(12)7(9,10)11/h5H,1-4,13H2
InChIKeyMGHDAIWFCNPQFW-UHFFFAOYSA-N
MW326.08 g/mol
LogP1.68
Rot. Bonds2

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

3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (PubChem CID 89182266) has the molecular formula C7H11F4IN2 and a molecular weight of 326.08 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
PubChem CID89182266
Molecular FormulaC7H11F4IN2
Molecular Weight326.08 g/mol
Exact Mass325.99
IUPAC Name3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine
SMILESNC1(CF)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H11F4IN2/c8-3-6(13)1-2-14(4-6)5(12)7(9,10)11/h5H,1-4,13H2
InChIKeyMGHDAIWFCNPQFW-UHFFFAOYSA-N
XLogP1.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.08
LogP ≤ 51.68
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-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The IUPAC name of 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine (CID 89182266) is 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine.
What is the SMILES notation for 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The canonical SMILES for 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is NC1(CF)CCN(C(I)C(F)(F)F)C1.
What is the InChIKey of 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
The InChIKey is MGHDAIWFCNPQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F4IN2/c8-3-6(13)1-2-14(4-6)5(12)7(9,10)11/h5H,1-4,13H2.
What are the key properties of 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine?
3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine has a molecular weight of 326.08 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-amine is sourced from PubChem (CID 89182266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).