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

C12H11F4N3O — CID 90412335

IUPAC(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](c2cc(N)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C12H11F4N3O/c13-7-2-4(17)1-6(9(7)14)12(10(15)16)5-3-8(5)20-11(18)19-12/h1-2,5,8,10H,3,17H2,(H2,18,19)/t5-,8+,12-/m1/s1
InChIKeyFHVURDRVWUZIPM-XYZUUMPBSA-N
MW289.23 g/mol
LogP1.74
Rot. Bonds2

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

(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90412335) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID90412335
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@](c2cc(N)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1
InChIInChI=1S/C12H11F4N3O/c13-7-2-4(17)1-6(9(7)14)12(10(15)16)5-3-8(5)20-11(18)19-12/h1-2,5,8,10H,3,17H2,(H2,18,19)/t5-,8+,12-/m1/s1
InChIKeyFHVURDRVWUZIPM-XYZUUMPBSA-N
XLogP1.74
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.74
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 (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90412335) is (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](c2cc(N)cc(F)c2F)(C(F)F)[C@@H]2C[C@@H]2O1.
What is the InChIKey of (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is FHVURDRVWUZIPM-XYZUUMPBSA-N. The full InChI is InChI=1S/C12H11F4N3O/c13-7-2-4(17)1-6(9(7)14)12(10(15)16)5-3-8(5)20-11(18)19-12/h1-2,5,8,10H,3,17H2,(H2,18,19)/t5-,8+,12-/m1/s1.
What are the key properties of (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 289.23 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90412335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).