3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

C12H20F2N2O2 — CID 114127358

IUPAC3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H20F2N2O2/c13-9(14)6-18-4-3-16-12(17)10-7-1-2-8(5-7)11(10)15/h7-11H,1-6,15H2,(H,16,17)
InChIKeyMMRLFFDXGNVZJI-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.76
Rot. Bonds6

About 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 114127358) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID114127358
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Name3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H20F2N2O2/c13-9(14)6-18-4-3-16-12(17)10-7-1-2-8(5-7)11(10)15/h7-11H,1-6,15H2,(H,16,17)
InChIKeyMMRLFFDXGNVZJI-UHFFFAOYSA-N
XLogP0.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 114127358) is 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)NCCOCC(F)F.
What is the InChIKey of 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MMRLFFDXGNVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c13-9(14)6-18-4-3-16-12(17)10-7-1-2-8(5-7)11(10)15/h7-11H,1-6,15H2,(H,16,17).
What are the key properties of 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 262.30 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,2-difluoroethoxy)ethyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 114127358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).