(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine

C9H16F2INO — CID 139364508

IUPAC(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine
SMILESCC(C)O[C@H]1CN(CI)C[C@@H]1C(F)F
InChIInChI=1S/C9H16F2INO/c1-6(2)14-8-4-13(5-12)3-7(8)9(10)11/h6-9H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyAAIDBQJFHJLWKJ-YUMQZZPRSA-N
MW319.13 g/mol
LogP2.37
Rot. Bonds4

About (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine

(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine (PubChem CID 139364508) has the molecular formula C9H16F2INO and a molecular weight of 319.13 g/mol. Its IUPAC name is (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine
PubChem CID139364508
Molecular FormulaC9H16F2INO
Molecular Weight319.13 g/mol
Exact Mass319.02
IUPAC Name(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine
SMILESCC(C)O[C@H]1CN(CI)C[C@@H]1C(F)F
InChIInChI=1S/C9H16F2INO/c1-6(2)14-8-4-13(5-12)3-7(8)9(10)11/h6-9H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyAAIDBQJFHJLWKJ-YUMQZZPRSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine?
The IUPAC name of (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine (CID 139364508) is (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine.
What is the SMILES notation for (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine?
The canonical SMILES for (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine is CC(C)O[C@H]1CN(CI)C[C@@H]1C(F)F.
What is the InChIKey of (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine?
The InChIKey is AAIDBQJFHJLWKJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16F2INO/c1-6(2)14-8-4-13(5-12)3-7(8)9(10)11/h6-9H,3-5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine?
(3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine has a molecular weight of 319.13 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(difluoromethyl)-1-(iodomethyl)-4-propan-2-yloxypyrrolidine is sourced from PubChem (CID 139364508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).