(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine

C9H16FIN2 — CID 167162207

IUPAC(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCC(F)CNC1C[C@H]2CC[C@@H]1N2I
InChIInChI=1S/C9H16FIN2/c1-6(10)5-12-8-4-7-2-3-9(8)13(7)11/h6-9,12H,2-5H2,1H3/t6?,7-,8?,9+/m1/s1
InChIKeyWHFGWLDSSPFKMQ-VBSAPZBBSA-N
MW298.14 g/mol
LogP1.89
Rot. Bonds3

About (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine

(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 167162207) has the molecular formula C9H16FIN2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID167162207
Molecular FormulaC9H16FIN2
Molecular Weight298.14 g/mol
Exact Mass298.03
IUPAC Name(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCC(F)CNC1C[C@H]2CC[C@@H]1N2I
InChIInChI=1S/C9H16FIN2/c1-6(10)5-12-8-4-7-2-3-9(8)13(7)11/h6-9,12H,2-5H2,1H3/t6?,7-,8?,9+/m1/s1
InChIKeyWHFGWLDSSPFKMQ-VBSAPZBBSA-N
XLogP1.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine (CID 167162207) is (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine is CC(F)CNC1C[C@H]2CC[C@@H]1N2I.
What is the InChIKey of (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is WHFGWLDSSPFKMQ-VBSAPZBBSA-N. The full InChI is InChI=1S/C9H16FIN2/c1-6(10)5-12-8-4-7-2-3-9(8)13(7)11/h6-9,12H,2-5H2,1H3/t6?,7-,8?,9+/m1/s1.
What are the key properties of (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine?
(1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 298.14 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(2-fluoropropyl)-7-iodo-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 167162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).