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

C7H11F3INO — CID 89182269

IUPAC3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H11F3INO/c1-6(13)2-3-12(4-6)5(11)7(8,9)10/h5,13H,2-4H2,1H3
InChIKeyTXXRPBPFBJVOCZ-UHFFFAOYSA-N
MW309.07 g/mol
LogP1.77
Rot. Bonds1

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

3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol (PubChem CID 89182269) has the molecular formula C7H11F3INO and a molecular weight of 309.07 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
PubChem CID89182269
Molecular FormulaC7H11F3INO
Molecular Weight309.07 g/mol
Exact Mass308.98
IUPAC Name3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol
SMILESCC1(O)CCN(C(I)C(F)(F)F)C1
InChIInChI=1S/C7H11F3INO/c1-6(13)2-3-12(4-6)5(11)7(8,9)10/h5,13H,2-4H2,1H3
InChIKeyTXXRPBPFBJVOCZ-UHFFFAOYSA-N
XLogP1.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.07
LogP ≤ 51.77
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-ol?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol (CID 89182269) is 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol is CC1(O)CCN(C(I)C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
The InChIKey is TXXRPBPFBJVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3INO/c1-6(13)2-3-12(4-6)5(11)7(8,9)10/h5,13H,2-4H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol?
3-methyl-1-(2,2,2-trifluoro-1-iodoethyl)pyrrolidin-3-ol has a molecular weight of 309.07 g/mol, XLogP of 1.77, 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-ol is sourced from PubChem (CID 89182269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).