ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

C14H18F3NO — CID 142917151

IUPACethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCC.CCCc1c(C)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C12H12F3NO.C2H6/c1-3-4-8-7(2)5-6-9-10(8)17-16-11(9)12(13,14)15;1-2/h5-6H,3-4H2,1-2H3;1-2H3
InChIKeyBVSBNCZBWAHSOU-UHFFFAOYSA-N
MW273.30 g/mol
LogP5.13
Rot. Bonds2

About ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 142917151) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Nameethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID142917151
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Nameethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCC.CCCc1c(C)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C12H12F3NO.C2H6/c1-3-4-8-7(2)5-6-9-10(8)17-16-11(9)12(13,14)15;1-2/h5-6H,3-4H2,1-2H3;1-2H3
InChIKeyBVSBNCZBWAHSOU-UHFFFAOYSA-N
XLogP5.13
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (CID 142917151) is ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is CC.CCCc1c(C)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is BVSBNCZBWAHSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO.C2H6/c1-3-4-8-7(2)5-6-9-10(8)17-16-11(9)12(13,14)15;1-2/h5-6H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 273.30 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 142917151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).