ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole

C11H14F3NO — CID 142292477

IUPACethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
SMILESCC.Cc1nc2c(o1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C9H8F3NO.C2H6/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyWMZAPYLGPSHRLN-UHFFFAOYSA-N
MW233.23 g/mol
LogP3.90
Rot. Bonds

About ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole

ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole (PubChem CID 142292477) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Nameethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
PubChem CID142292477
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Nameethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
SMILESCC.Cc1nc2c(o1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C9H8F3NO.C2H6/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyWMZAPYLGPSHRLN-UHFFFAOYSA-N
XLogP3.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole?
The IUPAC name of ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole (CID 142292477) is ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole?
The canonical SMILES for ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole is CC.Cc1nc2c(o1)CCC(C(F)(F)F)=C2.
What is the InChIKey of ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole?
The InChIKey is WMZAPYLGPSHRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO.C2H6/c1-5-13-7-4-6(9(10,11)12)2-3-8(7)14-5;1-2/h4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole?
ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole has a molecular weight of 233.23 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 142292477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).