(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

C14H13BrFN3O — CID 167870305

IUPAC(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(-c3cc(Br)ccc3F)no2)[C@H]2C[C@H]21
InChIInChI=1S/C14H13BrFN3O/c15-6-1-2-11(16)10(3-6)13-18-14(20-19-13)9-5-12(17)8-4-7(8)9/h1-3,7-9,12H,4-5,17H2/t7-,8+,9-,12+/m0/s1
InChIKeyZGVIKQQDPRWBEK-KIKITERTSA-N
MW338.18 g/mol
LogP3.09
Rot. Bonds2

About (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine

(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (PubChem CID 167870305) has the molecular formula C14H13BrFN3O and a molecular weight of 338.18 g/mol. Its IUPAC name is (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
PubChem CID167870305
Molecular FormulaC14H13BrFN3O
Molecular Weight338.18 g/mol
Exact Mass337.02
IUPAC Name(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine
SMILESN[C@@H]1C[C@H](c2nc(-c3cc(Br)ccc3F)no2)[C@H]2C[C@H]21
InChIInChI=1S/C14H13BrFN3O/c15-6-1-2-11(16)10(3-6)13-18-14(20-19-13)9-5-12(17)8-4-7(8)9/h1-3,7-9,12H,4-5,17H2/t7-,8+,9-,12+/m0/s1
InChIKeyZGVIKQQDPRWBEK-KIKITERTSA-N
XLogP3.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The IUPAC name of (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine (CID 167870305) is (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine.
What is the SMILES notation for (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The canonical SMILES for (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is N[C@@H]1C[C@H](c2nc(-c3cc(Br)ccc3F)no2)[C@H]2C[C@H]21.
What is the InChIKey of (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
The InChIKey is ZGVIKQQDPRWBEK-KIKITERTSA-N. The full InChI is InChI=1S/C14H13BrFN3O/c15-6-1-2-11(16)10(3-6)13-18-14(20-19-13)9-5-12(17)8-4-7(8)9/h1-3,7-9,12H,4-5,17H2/t7-,8+,9-,12+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine?
(1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine has a molecular weight of 338.18 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-4-[3-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.1.0]hexan-2-amine is sourced from PubChem (CID 167870305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).