(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol

C9H8F5NO2 — CID 137098706

IUPAC(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol
SMILESCc1nc(/C=C(\O)C(F)(F)C(F)(F)F)oc1C
InChIInChI=1S/C9H8F5NO2/c1-4-5(2)17-7(15-4)3-6(16)8(10,11)9(12,13)14/h3,16H,1-2H3/b6-3-
InChIKeyMSEISONEHPNNHD-UTCJRWHESA-N
MW257.16 g/mol
LogP3.39
Rot. Bonds2

About (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol

(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol (PubChem CID 137098706) has the molecular formula C9H8F5NO2 and a molecular weight of 257.16 g/mol. Its IUPAC name is (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol.

Molecular Properties

Compound Name(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol
PubChem CID137098706
Molecular FormulaC9H8F5NO2
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol
SMILESCc1nc(/C=C(\O)C(F)(F)C(F)(F)F)oc1C
InChIInChI=1S/C9H8F5NO2/c1-4-5(2)17-7(15-4)3-6(16)8(10,11)9(12,13)14/h3,16H,1-2H3/b6-3-
InChIKeyMSEISONEHPNNHD-UTCJRWHESA-N
XLogP3.39
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol with MolForge

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Related Compounds

(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
CID 136731978
1-(4,5-Dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-ol
CID 162534551
(E)-2-methyl-4-[5-methyl-4-(trifluoromethyl)-1,3-oxazol-2-yl]but-3-en-2-ol
CID 169163187
(E)-2-methyl-4-[5-propan-2-yl-4-(trifluoromethyl)-1,3-oxazol-2-yl]but-3-en-2-ol
CID 176763527
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoropentane-2,4-dione;palladium;2,4,5-trimethyl-1,3-oxazole
CID 177115597
4,5-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxazole
CID 15176124
(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,3-trifluoroprop-1-en-2-olate
CID 102524597
4,5-dimethyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]-1,3-oxazole
CID 149289412
4,5-Dimethyl-2-[3-(trifluoromethyl)benzene-5-id-1-yl]-1,3-oxazole;fermium
CID 162549856
4,5-dimethyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazole
CID 57753796
2-[(E)-hex-2-en-2-yl]-4,5-dimethyl-1,3-oxazole
CID 57753798
2-[(E)-hex-1-enyl]-4,5-dimethyl-1,3-oxazole
CID 57753804

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol?
The IUPAC name of (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol (CID 137098706) is (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol.
What is the SMILES notation for (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol?
The canonical SMILES for (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol is Cc1nc(/C=C(\O)C(F)(F)C(F)(F)F)oc1C.
What is the InChIKey of (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol?
The InChIKey is MSEISONEHPNNHD-UTCJRWHESA-N. The full InChI is InChI=1S/C9H8F5NO2/c1-4-5(2)17-7(15-4)3-6(16)8(10,11)9(12,13)14/h3,16H,1-2H3/b6-3-.
What are the key properties of (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol?
(Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol has a molecular weight of 257.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4,5-dimethyl-1,3-oxazol-2-yl)-3,3,4,4,4-pentafluorobut-1-en-2-ol is sourced from PubChem (CID 137098706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).