N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine

C11H11F3N2O — CID 82357751

IUPACN-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
SMILESCCNCc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2O/c1-2-15-6-7-3-4-9-8(5-7)16-10(17-9)11(12,13)14/h3-5,15H,2,6H2,1H3
InChIKeyLFBDKWJHPSVLFO-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.96
Rot. Bonds3

About N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine

N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine (PubChem CID 82357751) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
PubChem CID82357751
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC NameN-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine
SMILESCCNCc1ccc2oc(C(F)(F)F)nc2c1
InChIInChI=1S/C11H11F3N2O/c1-2-15-6-7-3-4-9-8(5-7)16-10(17-9)11(12,13)14/h3-5,15H,2,6H2,1H3
InChIKeyLFBDKWJHPSVLFO-UHFFFAOYSA-N
XLogP2.96
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine (CID 82357751) is N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine is CCNCc1ccc2oc(C(F)(F)F)nc2c1.
What is the InChIKey of N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?
The InChIKey is LFBDKWJHPSVLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-2-15-6-7-3-4-9-8(5-7)16-10(17-9)11(12,13)14/h3-5,15H,2,6H2,1H3.
What are the key properties of N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine?
N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine has a molecular weight of 244.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 82357751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).