[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C12H18F2IN3O — CID 129270102

IUPAC[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCN1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)I)C1
InChIInChI=1S/C12H18F2IN3O/c1-16-6-9-2-3-10(7-16)18(9)11(19)17-4-8(5-17)12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyFBHGTZDLBRTRMK-UHFFFAOYSA-N
MW385.20 g/mol
LogP1.84
Rot. Bonds1

About [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 129270102) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID129270102
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCN1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)I)C1
InChIInChI=1S/C12H18F2IN3O/c1-16-6-9-2-3-10(7-16)18(9)11(19)17-4-8(5-17)12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyFBHGTZDLBRTRMK-UHFFFAOYSA-N
XLogP1.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 51.84
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 129270102) is [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is CN1CC2CCC(C1)N2C(=O)N1CC(C(F)(F)I)C1.
What is the InChIKey of [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is FBHGTZDLBRTRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2IN3O/c1-16-6-9-2-3-10(7-16)18(9)11(19)17-4-8(5-17)12(13,14)15/h8-10H,2-7H2,1H3.
What are the key properties of [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
[3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 385.20 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[difluoro(iodo)methyl]azetidin-1-yl]-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 129270102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).