(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C12H12F3N3O — CID 90401319

IUPAC(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2c(F)ccc(N)c2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C12H12F3N3O/c13-4-12(5-3-8(5)19-11(17)18-12)9-6(14)1-2-7(16)10(9)15/h1-2,5,8H,3-4,16H2,(H2,17,18)/t5-,8+,12-/m0/s1
InChIKeyCAWNLWNBNFADBH-MVISFBTESA-N
MW271.24 g/mol
LogP1.45
Rot. Bonds2

About (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90401319) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90401319
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](CF)(c2c(F)ccc(N)c2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C12H12F3N3O/c13-4-12(5-3-8(5)19-11(17)18-12)9-6(14)1-2-7(16)10(9)15/h1-2,5,8H,3-4,16H2,(H2,17,18)/t5-,8+,12-/m0/s1
InChIKeyCAWNLWNBNFADBH-MVISFBTESA-N
XLogP1.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90401319) is (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2c(F)ccc(N)c2F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is CAWNLWNBNFADBH-MVISFBTESA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-4-12(5-3-8(5)19-11(17)18-12)9-6(14)1-2-7(16)10(9)15/h1-2,5,8H,3-4,16H2,(H2,17,18)/t5-,8+,12-/m0/s1.
What are the key properties of (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 271.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(3-amino-2,6-difluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90401319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).