3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane

C14H17ClF3NO — CID 144591565

IUPAC3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1
InChIInChI=1S/C12H11ClF3NO.C2H6/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16;1-2/h3-5,7H,2,6H2,1H3;1-2H3
InChIKeyLAHDDZULXACCQK-UHFFFAOYSA-N
MW307.74 g/mol
LogP5.29
Rot. Bonds2

About 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane

3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane (PubChem CID 144591565) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane
PubChem CID144591565
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane
SMILESCC.CCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1
InChIInChI=1S/C12H11ClF3NO.C2H6/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16;1-2/h3-5,7H,2,6H2,1H3;1-2H3
InChIKeyLAHDDZULXACCQK-UHFFFAOYSA-N
XLogP5.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.74
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane (CID 144591565) is 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane is CC.CCC1CC(c2cccc(C(F)(F)F)c2Cl)=NO1.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane?
The InChIKey is LAHDDZULXACCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO.C2H6/c1-2-7-6-10(17-18-7)8-4-3-5-9(11(8)13)12(14,15)16;1-2/h3-5,7H,2,6H2,1H3;1-2H3.
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane?
3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane has a molecular weight of 307.74 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenyl]-5-ethyl-4,5-dihydro-1,2-oxazole;ethane is sourced from PubChem (CID 144591565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).