3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine

C7H10F3IN2 — CID 89182282

IUPAC3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1C2CN(C(I)C(F)(F)F)CC12
InChIInChI=1S/C7H10F3IN2/c8-7(9,10)6(11)13-1-3-4(2-13)5(3)12/h3-6H,1-2,12H2
InChIKeyQDPSSGREACFKMI-UHFFFAOYSA-N
MW306.07 g/mol
LogP1.20
Rot. Bonds1

About 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine

3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 89182282) has the molecular formula C7H10F3IN2 and a molecular weight of 306.07 g/mol. Its IUPAC name is 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID89182282
Molecular FormulaC7H10F3IN2
Molecular Weight306.07 g/mol
Exact Mass305.98
IUPAC Name3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESNC1C2CN(C(I)C(F)(F)F)CC12
InChIInChI=1S/C7H10F3IN2/c8-7(9,10)6(11)13-1-3-4(2-13)5(3)12/h3-6H,1-2,12H2
InChIKeyQDPSSGREACFKMI-UHFFFAOYSA-N
XLogP1.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 89182282) is 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine is NC1C2CN(C(I)C(F)(F)F)CC12.
What is the InChIKey of 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is QDPSSGREACFKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3IN2/c8-7(9,10)6(11)13-1-3-4(2-13)5(3)12/h3-6H,1-2,12H2.
What are the key properties of 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine?
3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 306.07 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoro-1-iodoethyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 89182282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).