2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide

C17H9F7N2O3 — CID 11988663

IUPAC2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H9F7N2O3/c18-13-8(3-1-4-9(13)17(22,23)24)15(27)25-14-12-10(28-7-16(19,20)21)5-2-6-11(12)29-26-14/h1-6H,7H2,(H,25,26,27)
InChIKeyBIFQLLCFLIHHDN-UHFFFAOYSA-N
MW422.26 g/mol
LogP5.18
Rot. Bonds4

About 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide

2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 11988663) has the molecular formula C17H9F7N2O3 and a molecular weight of 422.26 g/mol. Its IUPAC name is 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID11988663
Molecular FormulaC17H9F7N2O3
Molecular Weight422.26 g/mol
Exact Mass422.05
IUPAC Name2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C17H9F7N2O3/c18-13-8(3-1-4-9(13)17(22,23)24)15(27)25-14-12-10(28-7-16(19,20)21)5-2-6-11(12)29-26-14/h1-6H,7H2,(H,25,26,27)
InChIKeyBIFQLLCFLIHHDN-UHFFFAOYSA-N
XLogP5.18
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide (CID 11988663) is 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1noc2cccc(OCC(F)(F)F)c12)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is BIFQLLCFLIHHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7N2O3/c18-13-8(3-1-4-9(13)17(22,23)24)15(27)25-14-12-10(28-7-16(19,20)21)5-2-6-11(12)29-26-14/h1-6H,7H2,(H,25,26,27).
What are the key properties of 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide?
2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 422.26 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11988663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).