2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid

C10H6F3NO3 — CID 81345979

IUPAC2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CC(F)(F)F)nc12
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)4-7-14-8-5(9(15)16)2-1-3-6(8)17-7/h1-3H,4H2,(H,15,16)
InChIKeyAMZBVJKYMPCLFH-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.63
Rot. Bonds2

About 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid

2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 81345979) has the molecular formula C10H6F3NO3 and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID81345979
Molecular FormulaC10H6F3NO3
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Name2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(O)c1cccc2oc(CC(F)(F)F)nc12
InChIInChI=1S/C10H6F3NO3/c11-10(12,13)4-7-14-8-5(9(15)16)2-1-3-6(8)17-7/h1-3H,4H2,(H,15,16)
InChIKeyAMZBVJKYMPCLFH-UHFFFAOYSA-N
XLogP2.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid (CID 81345979) is 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid is O=C(O)c1cccc2oc(CC(F)(F)F)nc12.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is AMZBVJKYMPCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3/c11-10(12,13)4-7-14-8-5(9(15)16)2-1-3-6(8)17-7/h1-3H,4H2,(H,15,16).
What are the key properties of 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid?
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 245.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 81345979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).