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

C12H10BrF3N2O — CID 122580928

IUPAC(1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cccc(Br)c2)(C(F)(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C12H10BrF3N2O/c13-7-3-1-2-6(4-7)11(12(14,15)16)8-5-9(8)19-10(17)18-11/h1-4,8-9H,5H2,(H2,17,18)/t8-,9+,11+/m0/s1
InChIKeyVEGZKTNCRUJNEW-IQJOONFLSA-N
MW335.12 g/mol
LogP2.94
Rot. Bonds1

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

(1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 122580928) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID122580928
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name(1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESNC1=N[C@@](c2cccc(Br)c2)(C(F)(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C12H10BrF3N2O/c13-7-3-1-2-6(4-7)11(12(14,15)16)8-5-9(8)19-10(17)18-11/h1-4,8-9H,5H2,(H2,17,18)/t8-,9+,11+/m0/s1
InChIKeyVEGZKTNCRUJNEW-IQJOONFLSA-N
XLogP2.94
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 122580928) is (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cccc(Br)c2)(C(F)(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is VEGZKTNCRUJNEW-IQJOONFLSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c13-7-3-1-2-6(4-7)11(12(14,15)16)8-5-9(8)19-10(17)18-11/h1-4,8-9H,5H2,(H2,17,18)/t8-,9+,11+/m0/s1.
What are the key properties of (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 335.12 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-5-(3-bromophenyl)-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 122580928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).