3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine

C9H15F3N2 — CID 131059201

IUPAC3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNC1C2CC1CN(CCC(F)(F)F)C2
InChIInChI=1S/C9H15F3N2/c10-9(11,12)1-2-14-4-6-3-7(5-14)8(6)13/h6-8H,1-5,13H2
InChIKeyAGUHATVXNHUROB-UHFFFAOYSA-N
MW208.23 g/mol
LogP1.22
Rot. Bonds2

About 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine

3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 131059201) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID131059201
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine
SMILESNC1C2CC1CN(CCC(F)(F)F)C2
InChIInChI=1S/C9H15F3N2/c10-9(11,12)1-2-14-4-6-3-7(5-14)8(6)13/h6-8H,1-5,13H2
InChIKeyAGUHATVXNHUROB-UHFFFAOYSA-N
XLogP1.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine (CID 131059201) is 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine is NC1C2CC1CN(CCC(F)(F)F)C2.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is AGUHATVXNHUROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c10-9(11,12)1-2-14-4-6-3-7(5-14)8(6)13/h6-8H,1-5,13H2.
What are the key properties of 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine?
3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 208.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 131059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).