2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole

C9H11ClF3NO2 — CID 103213132

IUPAC2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
SMILESCC(Cl)c1ncc(CCOCC(F)(F)F)o1
InChIInChI=1S/C9H11ClF3NO2/c1-6(10)8-14-4-7(16-8)2-3-15-5-9(11,12)13/h4,6H,2-3,5H2,1H3
InChIKeyDUMNBFCUGOAHTR-UHFFFAOYSA-N
MW257.64 g/mol
LogP3.10
Rot. Bonds5

About 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole

2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole (PubChem CID 103213132) has the molecular formula C9H11ClF3NO2 and a molecular weight of 257.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
PubChem CID103213132
Molecular FormulaC9H11ClF3NO2
Molecular Weight257.64 g/mol
Exact Mass257.04
IUPAC Name2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
SMILESCC(Cl)c1ncc(CCOCC(F)(F)F)o1
InChIInChI=1S/C9H11ClF3NO2/c1-6(10)8-14-4-7(16-8)2-3-15-5-9(11,12)13/h4,6H,2-3,5H2,1H3
InChIKeyDUMNBFCUGOAHTR-UHFFFAOYSA-N
XLogP3.10
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
CID 103213128
2-methyl-N-[3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazol-2-yl]propyl]propan-1-amine
CID 103213242
N-(2-methoxyethyl)-2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazol-2-yl]ethanamine
CID 103213216
2-(1-chloroethyl)-5-(3-phenylpropyl)-1,3-oxazole
CID 65180038
1-[5-(2-methoxyethyl)-1,3-oxazol-2-yl]ethanamine
CID 65179175
N-[1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 103213190
5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole
CID 93105065
N-ethyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 103212008
(1R)-1-[4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-5-yl]ethanamine
CID 103431732
2-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
CID 103206275
2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3-oxazol-2-yl]propyl]propan-1-amine
CID 103213243
4-(chloromethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole
CID 103213594

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The IUPAC name of 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole (CID 103213132) is 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The canonical SMILES for 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole is CC(Cl)c1ncc(CCOCC(F)(F)F)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
The InChIKey is DUMNBFCUGOAHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3NO2/c1-6(10)8-14-4-7(16-8)2-3-15-5-9(11,12)13/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole?
2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole has a molecular weight of 257.64 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-oxazole is sourced from PubChem (CID 103213132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).