(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

C10H7BrF3NO2 — CID 123983613

IUPAC(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@H]2C=C(Br)NO2)cc1
InChIInChI=1S/C10H7BrF3NO2/c11-9-5-8(17-15-9)6-1-3-7(4-2-6)16-10(12,13)14/h1-5,8,15H/t8-/m1/s1
InChIKeyITXLVLGDYSIAAJ-MRVPVSSYSA-N
MW310.07 g/mol
LogP3.40
Rot. Bonds2

About (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 123983613) has the molecular formula C10H7BrF3NO2 and a molecular weight of 310.07 g/mol. Its IUPAC name is (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
PubChem CID123983613
Molecular FormulaC10H7BrF3NO2
Molecular Weight310.07 g/mol
Exact Mass308.96
IUPAC Name(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@H]2C=C(Br)NO2)cc1
InChIInChI=1S/C10H7BrF3NO2/c11-9-5-8(17-15-9)6-1-3-7(4-2-6)16-10(12,13)14/h1-5,8,15H/t8-/m1/s1
InChIKeyITXLVLGDYSIAAJ-MRVPVSSYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.07
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 90810542
3-(benzenesulfonyl)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 91507961
5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxamide
CID 123214019
N-methyl-5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 123616731
N,N-dimethyl-5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 91554671
(5S)-3-[3-(2H-tetrazol-5-yl)phenoxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 123179776
2-[4-[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 123818743
(5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
CID 123975733
2-[3-fluoro-5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 91100556
N-(2-amino-2-oxoethyl)-5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-2-carboxamide
CID 123157281
methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
CID 91218110
2,6-dibromo-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107596990

Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (CID 123983613) is (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc([C@H]2C=C(Br)NO2)cc1.
What is the InChIKey of (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
The InChIKey is ITXLVLGDYSIAAJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H7BrF3NO2/c11-9-5-8(17-15-9)6-1-3-7(4-2-6)16-10(12,13)14/h1-5,8,15H/t8-/m1/s1.
What are the key properties of (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 310.07 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 123983613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).