4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one

C9H11F4NO2 — CID 71366181

IUPAC4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one
SMILESCCC(C)C1=NC(C(F)(F)C(F)F)OC1=O
InChIInChI=1S/C9H11F4NO2/c1-3-4(2)5-6(15)16-8(14-5)9(12,13)7(10)11/h4,7-8H,3H2,1-2H3
InChIKeyFWIZMVLAGVJNGT-UHFFFAOYSA-N
MW241.18 g/mol
LogP2.26
Rot. Bonds4

About 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one

4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one (PubChem CID 71366181) has the molecular formula C9H11F4NO2 and a molecular weight of 241.18 g/mol. Its IUPAC name is 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one
PubChem CID71366181
Molecular FormulaC9H11F4NO2
Molecular Weight241.18 g/mol
Exact Mass241.07
IUPAC Name4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one
SMILESCCC(C)C1=NC(C(F)(F)C(F)F)OC1=O
InChIInChI=1S/C9H11F4NO2/c1-3-4(2)5-6(15)16-8(14-5)9(12,13)7(10)11/h4,7-8H,3H2,1-2H3
InChIKeyFWIZMVLAGVJNGT-UHFFFAOYSA-N
XLogP2.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one with MolForge

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Related Compounds

4-(Propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-5-one
CID 14290091
4-(2-Methylpropyl)-2-(trifluoromethyl)-1,3-oxazol-5(2H)-one
CID 71357806
4-Propyl-2-(trifluoromethyl)-5(2H)-oxazolone
CID 12223674
4-(Butan-2-yl)-2-(trifluoromethyl)-1,3-oxazol-5(2H)-one
CID 71357807
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87930081
5(2H)-Oxazolone, 4-(1-methylethyl)-2-(1,1,2,2-tetrafluoroethyl)-
CID 71366180
(2S)-4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 97184458
(2R)-4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 97184459
2-methyl-4-(2-methylpropyl)-2H-1,3-oxazol-5-one
CID 67880140

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one?
The IUPAC name of 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one (CID 71366181) is 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one.
What is the SMILES notation for 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one?
The canonical SMILES for 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one is CCC(C)C1=NC(C(F)(F)C(F)F)OC1=O.
What is the InChIKey of 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one?
The InChIKey is FWIZMVLAGVJNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NO2/c1-3-4(2)5-6(15)16-8(14-5)9(12,13)7(10)11/h4,7-8H,3H2,1-2H3.
What are the key properties of 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one?
4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one has a molecular weight of 241.18 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(1,1,2,2-tetrafluoroethyl)-2H-1,3-oxazol-5-one is sourced from PubChem (CID 71366181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).