5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol

C10H6ClF12NO2 — CID 10252436

IUPAC5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C10H6ClF12NO2/c1-3-2-4(25,26-24-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(11,22)23/h25H,2H2,1H3
InChIKeyXTMNPXDFPACQSV-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.48
Rot. Bonds6

About 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol

5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol (PubChem CID 10252436) has the molecular formula C10H6ClF12NO2 and a molecular weight of 435.59 g/mol. Its IUPAC name is 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol
PubChem CID10252436
Molecular FormulaC10H6ClF12NO2
Molecular Weight435.59 g/mol
Exact Mass434.99
IUPAC Name5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol
SMILESCC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1
InChIInChI=1S/C10H6ClF12NO2/c1-3-2-4(25,26-24-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(11,22)23/h25H,2H2,1H3
InChIKeyXTMNPXDFPACQSV-UHFFFAOYSA-N
XLogP4.48
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-ethyl-4H-1,2-oxazol-5-ol
CID 9975133
5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-ethyl-4H-1,2-oxazol-5-ol
CID 10026741
5-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)-3-methyl-4H-1,2-oxazol-5-ol
CID 10065557
3-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4H-1,2-oxazol-5-ol
CID 15352260

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol?
The IUPAC name of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol (CID 10252436) is 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol?
The canonical SMILES for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol is CC1=NOC(O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C1.
What is the InChIKey of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol?
The InChIKey is XTMNPXDFPACQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF12NO2/c1-3-2-4(25,26-24-3)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)10(11,22)23/h25H,2H2,1H3.
What are the key properties of 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol?
5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol has a molecular weight of 435.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3-methyl-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 10252436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).