2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole

C7H9ClFNO — CID 18667983

IUPAC2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole
SMILESCC(C)c1cnc(C(F)Cl)o1
InChIInChI=1S/C7H9ClFNO/c1-4(2)5-3-10-7(11-5)6(8)9/h3-4,6H,1-2H3
InChIKeyIYKHMHUPHJBWCX-UHFFFAOYSA-N
MW177.61 g/mol
LogP3.00
Rot. Bonds2

About 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole

2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole (PubChem CID 18667983) has the molecular formula C7H9ClFNO and a molecular weight of 177.61 g/mol. Its IUPAC name is 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole
PubChem CID18667983
Molecular FormulaC7H9ClFNO
Molecular Weight177.61 g/mol
Exact Mass177.04
IUPAC Name2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole
SMILESCC(C)c1cnc(C(F)Cl)o1
InChIInChI=1S/C7H9ClFNO/c1-4(2)5-3-10-7(11-5)6(8)9/h3-4,6H,1-2H3
InChIKeyIYKHMHUPHJBWCX-UHFFFAOYSA-N
XLogP3.00
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-methyloxazole
CID 528407
5-tert-Butyl-2-(chloromethyl)-1,3-oxazole
CID 12968974
5-(Chloromethyl)-2-methyl-1,3-oxazole
CID 22052874
2-(Chloromethyl)-5-methyl-1,3-oxazole
CID 22081016
2-(Chloromethyl)-5-(propan-2-yl)-1,3-oxazole
CID 54593132
[5-(Propan-2-yl)-1,3-oxazol-2-yl]methanamine
CID 54594018
2-(Chloromethyl)-5-ethyl-1,3-oxazole
CID 54595701
2-(Chloromethyl)-5-cyclopropyl-1,3-oxazole
CID 64988962
5-(Chloromethyl)-2-ethyl-1,3-oxazole
CID 67257833
5-Chloromethyl-2-isopropyloxazole
CID 67358147
2,5-Diethyloxazole
CID 3016237
2-(1-Chloroethyl)-5-methyl-1,3-oxazole
CID 65179585

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole?
The IUPAC name of 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole (CID 18667983) is 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole?
The canonical SMILES for 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole is CC(C)c1cnc(C(F)Cl)o1.
What is the InChIKey of 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole?
The InChIKey is IYKHMHUPHJBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFNO/c1-4(2)5-3-10-7(11-5)6(8)9/h3-4,6H,1-2H3.
What are the key properties of 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole?
2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole has a molecular weight of 177.61 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(fluoro)methyl]-5-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 18667983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).