4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one

C8H10F3NO2 — CID 131853172

IUPAC4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(C(F)(F)F)OC1=O
InChIInChI=1S/C8H10F3NO2/c1-4(2)3-5-6(13)14-7(12-5)8(9,10)11/h4-5H,3H2,1-2H3
InChIKeyBFUHGBIDBWDWON-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.92
Rot. Bonds2

About 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one

4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one (PubChem CID 131853172) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
PubChem CID131853172
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
SMILESCC(C)CC1N=C(C(F)(F)F)OC1=O
InChIInChI=1S/C8H10F3NO2/c1-4(2)3-5-6(13)14-7(12-5)8(9,10)11/h4-5H,3H2,1-2H3
InChIKeyBFUHGBIDBWDWON-UHFFFAOYSA-N
XLogP1.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
CID 122203369
Methyl (2S,3S)-3-methyl-2-{[(1E)-2,2,2-trifluoroethylidene]amino}pentanoate
CID 122203370
tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141313915
ethane;(4S)-4-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 141806609
4,4-dipropyl-2-(trifluoromethyl)oxazol-5(4H)-one
CID 54067138
4-propan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 86159330
(4S)-4-propan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131844291
4-butan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853171
(4S)-4-methyl-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5-one
CID 141806610
2-methyl-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 12483508
5(4H)-Oxazolone, 2-methyl-4-(2-methylpropyl)-, (S)-
CID 12483509
(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one
CID 23266298

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one (CID 131853172) is 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one is CC(C)CC1N=C(C(F)(F)F)OC1=O.
What is the InChIKey of 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
The InChIKey is BFUHGBIDBWDWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-4(2)3-5-6(13)14-7(12-5)8(9,10)11/h4-5H,3H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one?
4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one has a molecular weight of 209.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 131853172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).