(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine

C9H8BrFN2O — CID 59323817

IUPAC(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(Br)cc2F)CO1
InChIInChI=1S/C9H8BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1
InChIKeyLJJRSKZSKBVDPB-MRVPVSSYSA-N
MW259.08 g/mol
LogP1.97
Rot. Bonds1

About (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 59323817) has the molecular formula C9H8BrFN2O and a molecular weight of 259.08 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID59323817
Molecular FormulaC9H8BrFN2O
Molecular Weight259.08 g/mol
Exact Mass257.98
IUPAC Name(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](c2ccc(Br)cc2F)CO1
InChIInChI=1S/C9H8BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1
InChIKeyLJJRSKZSKBVDPB-MRVPVSSYSA-N
XLogP1.97
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine (CID 59323817) is (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](c2ccc(Br)cc2F)CO1.
What is the InChIKey of (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is LJJRSKZSKBVDPB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8BrFN2O/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-3,8H,4H2,(H2,12,13)/t8-/m1/s1.
What are the key properties of (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 259.08 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2-fluorophenyl)-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 59323817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).