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

C11H15F3IN3O — CID 129269977

IUPAC(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESO=C(N1CC(C(F)(F)F)C1)N1C2CCC1CN(I)C2
InChIInChI=1S/C11H15F3IN3O/c12-11(13,14)7-3-16(4-7)10(19)18-8-1-2-9(18)6-17(15)5-8/h7-9H,1-6H2
InChIKeyIVWNROZFMMRUOD-UHFFFAOYSA-N
MW389.16 g/mol
LogP2.10
Rot. Bonds

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

(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 129269977) has the molecular formula C11H15F3IN3O and a molecular weight of 389.16 g/mol. Its IUPAC name is (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
PubChem CID129269977
Molecular FormulaC11H15F3IN3O
Molecular Weight389.16 g/mol
Exact Mass389.02
IUPAC Name(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone
SMILESO=C(N1CC(C(F)(F)F)C1)N1C2CCC1CN(I)C2
InChIInChI=1S/C11H15F3IN3O/c12-11(13,14)7-3-16(4-7)10(19)18-8-1-2-9(18)6-17(15)5-8/h7-9H,1-6H2
InChIKeyIVWNROZFMMRUOD-UHFFFAOYSA-N
XLogP2.10
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The IUPAC name of (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone (CID 129269977) is (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone.
What is the SMILES notation for (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The canonical SMILES for (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone is O=C(N1CC(C(F)(F)F)C1)N1C2CCC1CN(I)C2.
What is the InChIKey of (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
The InChIKey is IVWNROZFMMRUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3IN3O/c12-11(13,14)7-3-16(4-7)10(19)18-8-1-2-9(18)6-17(15)5-8/h7-9H,1-6H2.
What are the key properties of (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone?
(3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 389.16 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-3,8-diazabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 129269977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).