4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine

C7H13F2IN2O — CID 166796991

IUPAC4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine
SMILESCOCC(F)(F)C1CN(I)CC1N
InChIInChI=1S/C7H13F2IN2O/c1-13-4-7(8,9)5-2-12(10)3-6(5)11/h5-6H,2-4,11H2,1H3
InChIKeyRMWNVEJHAUOQBC-UHFFFAOYSA-N
MW306.09 g/mol
LogP0.88
Rot. Bonds3

About 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine

4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine (PubChem CID 166796991) has the molecular formula C7H13F2IN2O and a molecular weight of 306.09 g/mol. Its IUPAC name is 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine.

Molecular Properties

Compound Name4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine
PubChem CID166796991
Molecular FormulaC7H13F2IN2O
Molecular Weight306.09 g/mol
Exact Mass306.00
IUPAC Name4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine
SMILESCOCC(F)(F)C1CN(I)CC1N
InChIInChI=1S/C7H13F2IN2O/c1-13-4-7(8,9)5-2-12(10)3-6(5)11/h5-6H,2-4,11H2,1H3
InChIKeyRMWNVEJHAUOQBC-UHFFFAOYSA-N
XLogP0.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine?
The IUPAC name of 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine (CID 166796991) is 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine.
What is the SMILES notation for 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine?
The canonical SMILES for 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine is COCC(F)(F)C1CN(I)CC1N.
What is the InChIKey of 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine?
The InChIKey is RMWNVEJHAUOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2IN2O/c1-13-4-7(8,9)5-2-12(10)3-6(5)11/h5-6H,2-4,11H2,1H3.
What are the key properties of 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine?
4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine has a molecular weight of 306.09 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoro-2-methoxyethyl)-1-iodopyrrolidin-3-amine is sourced from PubChem (CID 166796991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).