2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine

C8H14F2N2O — CID 165462578

IUPAC2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine
SMILESNCC(F)(F)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H14F2N2O/c9-8(10,4-11)5-12-2-7-1-6(12)3-13-7/h6-7H,1-5,11H2/t6-,7-/m0/s1
InChIKeyCEHAEIJWFLFPJJ-BQBZGAKWSA-N
MW192.21 g/mol
LogP0.05
Rot. Bonds3

About 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine

2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine (PubChem CID 165462578) has the molecular formula C8H14F2N2O and a molecular weight of 192.21 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine
PubChem CID165462578
Molecular FormulaC8H14F2N2O
Molecular Weight192.21 g/mol
Exact Mass192.11
IUPAC Name2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine
SMILESNCC(F)(F)CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C8H14F2N2O/c9-8(10,4-11)5-12-2-7-1-6(12)3-13-7/h6-7H,1-5,11H2/t6-,7-/m0/s1
InChIKeyCEHAEIJWFLFPJJ-BQBZGAKWSA-N
XLogP0.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine?
The IUPAC name of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine (CID 165462578) is 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine?
The canonical SMILES for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine is NCC(F)(F)CN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine?
The InChIKey is CEHAEIJWFLFPJJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14F2N2O/c9-8(10,4-11)5-12-2-7-1-6(12)3-13-7/h6-7H,1-5,11H2/t6-,7-/m0/s1.
What are the key properties of 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine?
2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine has a molecular weight of 192.21 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-amine is sourced from PubChem (CID 165462578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).