(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine

C16H12BrF3N2O2 — CID 67346654

IUPAC(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)CO1
InChIInChI=1S/C16H12BrF3N2O2/c17-12-3-1-2-11(8-12)15(9-23-14(21)22-15)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2,(H2,21,22)/t15-/m0/s1
InChIKeyFXYUELBSLXBETG-HNNXBMFYSA-N
MW401.18 g/mol
LogP3.94
Rot. Bonds3

About (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine

(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine (PubChem CID 67346654) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
PubChem CID67346654
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)CO1
InChIInChI=1S/C16H12BrF3N2O2/c17-12-3-1-2-11(8-12)15(9-23-14(21)22-15)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2,(H2,21,22)/t15-/m0/s1
InChIKeyFXYUELBSLXBETG-HNNXBMFYSA-N
XLogP3.94
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine
CID 67348455
5-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]-2-(difluoromethoxy)phenol
CID 162557304
[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenyl] methanesulfonate;[4-[1-(3-bromophenyl)ethenyl]phenyl] methanesulfonate
CID 87520462
CID 89180418
CID 89180418
4-(3-bromophenyl)-4-[3-chloro-4-(difluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine;1-[3-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 87365411
2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane
CID 161248107
4-[3-(3-methoxyphenyl)-4-methylphenyl]-4-phenyl-5H-1,3-oxazol-2-amine
CID 143850363
8-(3-bromophenyl)-8-[4-(trifluoromethoxy)phenyl]-4,7-dihydro-3H-imidazo[5,1-c][1,2,4]oxadiazine-6-thione
CID 89041297
4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
(4S)-4-[3-(2-fluoro-3-pyridinyl)phenyl]-4-(4-propan-2-yloxyphenyl)-5H-1,3-oxazol-2-amine
CID 67349588
formic acid;4-(4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine
CID 67347084
3-[3-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 112707082

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine (CID 67346654) is (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine is NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)CO1.
What is the InChIKey of (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
The InChIKey is FXYUELBSLXBETG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c17-12-3-1-2-11(8-12)15(9-23-14(21)22-15)10-4-6-13(7-5-10)24-16(18,19)20/h1-8H,9H2,(H2,21,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine?
(4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine has a molecular weight of 401.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromophenyl)-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67346654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).