[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

C13H17F2IN2 — CID 120843011

IUPAC[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1Cc1c(F)ccc(I)c1F
InChIInChI=1S/C13H17F2IN2/c1-8-4-9(5-17)6-18(8)7-10-11(14)2-3-12(16)13(10)15/h2-3,8-9H,4-7,17H2,1H3
InChIKeyCJIFGFYXSCZBHW-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.74
Rot. Bonds3

About [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 120843011) has the molecular formula C13H17F2IN2 and a molecular weight of 366.19 g/mol. Its IUPAC name is [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
PubChem CID120843011
Molecular FormulaC13H17F2IN2
Molecular Weight366.19 g/mol
Exact Mass366.04
IUPAC Name[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1Cc1c(F)ccc(I)c1F
InChIInChI=1S/C13H17F2IN2/c1-8-4-9(5-17)6-18(8)7-10-11(14)2-3-12(16)13(10)15/h2-3,8-9H,4-7,17H2,1H3
InChIKeyCJIFGFYXSCZBHW-UHFFFAOYSA-N
XLogP2.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (CID 120843011) is [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1Cc1c(F)ccc(I)c1F.
What is the InChIKey of [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is CJIFGFYXSCZBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2IN2/c1-8-4-9(5-17)6-18(8)7-10-11(14)2-3-12(16)13(10)15/h2-3,8-9H,4-7,17H2,1H3.
What are the key properties of [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
[1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 366.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-difluoro-3-iodophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120843011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).