3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole

C13H8F3NO — CID 171919141

IUPAC3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole
SMILESCc1noc2c1c(C(F)(F)F)cc1ccccc12
InChIInChI=1S/C13H8F3NO/c1-7-11-10(13(14,15)16)6-8-4-2-3-5-9(8)12(11)18-17-7/h2-6H,1H3
InChIKeyZBZYPYGNCKNACI-UHFFFAOYSA-N
MW251.21 g/mol
LogP4.31
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole

3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole (PubChem CID 171919141) has the molecular formula C13H8F3NO and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole
PubChem CID171919141
Molecular FormulaC13H8F3NO
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Name3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole
SMILESCc1noc2c1c(C(F)(F)F)cc1ccccc12
InChIInChI=1S/C13H8F3NO/c1-7-11-10(13(14,15)16)6-8-4-2-3-5-9(8)12(11)18-17-7/h2-6H,1H3
InChIKeyZBZYPYGNCKNACI-UHFFFAOYSA-N
XLogP4.31
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole?
The IUPAC name of 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole (CID 171919141) is 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole is Cc1noc2c1c(C(F)(F)F)cc1ccccc12.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole?
The InChIKey is ZBZYPYGNCKNACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO/c1-7-11-10(13(14,15)16)6-8-4-2-3-5-9(8)12(11)18-17-7/h2-6H,1H3.
What are the key properties of 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole?
3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole has a molecular weight of 251.21 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)benzo[g][1,2]benzoxazole is sourced from PubChem (CID 171919141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).