4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol

C6H10F3IN2O — CID 118518287

IUPAC4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
SMILESNC1CN(C(I)C(F)(F)F)CC1O
InChIInChI=1S/C6H10F3IN2O/c7-6(8,9)5(10)12-1-3(11)4(13)2-12/h3-5,13H,1-2,11H2
InChIKeyWETFIGWNPGENSK-UHFFFAOYSA-N
MW310.06 g/mol
LogP0.31
Rot. Bonds1

About 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol

4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol (PubChem CID 118518287) has the molecular formula C6H10F3IN2O and a molecular weight of 310.06 g/mol. Its IUPAC name is 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
PubChem CID118518287
Molecular FormulaC6H10F3IN2O
Molecular Weight310.06 g/mol
Exact Mass309.98
IUPAC Name4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
SMILESNC1CN(C(I)C(F)(F)F)CC1O
InChIInChI=1S/C6H10F3IN2O/c7-6(8,9)5(10)12-1-3(11)4(13)2-12/h3-5,13H,1-2,11H2
InChIKeyWETFIGWNPGENSK-UHFFFAOYSA-N
XLogP0.31
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.06
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
The IUPAC name of 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol (CID 118518287) is 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol.
What is the SMILES notation for 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
The canonical SMILES for 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol is NC1CN(C(I)C(F)(F)F)CC1O.
What is the InChIKey of 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
The InChIKey is WETFIGWNPGENSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3IN2O/c7-6(8,9)5(10)12-1-3(11)4(13)2-12/h3-5,13H,1-2,11H2.
What are the key properties of 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol has a molecular weight of 310.06 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol is sourced from PubChem (CID 118518287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).