5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole

C14H14F3NO — CID 102231494

IUPAC5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(/C=C/C(F)(F)F)nc2c1
InChIInChI=1S/C14H14F3NO/c1-13(2,3)9-4-5-11-10(8-9)18-12(19-11)6-7-14(15,16)17/h4-8H,1-3H3/b7-6+
InChIKeyBFIJQVSSKSKPLP-VOTSOKGWSA-N
MW269.27 g/mol
LogP4.70
Rot. Bonds1

About 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole

5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole (PubChem CID 102231494) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole
PubChem CID102231494
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(/C=C/C(F)(F)F)nc2c1
InChIInChI=1S/C14H14F3NO/c1-13(2,3)9-4-5-11-10(8-9)18-12(19-11)6-7-14(15,16)17/h4-8H,1-3H3/b7-6+
InChIKeyBFIJQVSSKSKPLP-VOTSOKGWSA-N
XLogP4.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole (CID 102231494) is 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(/C=C/C(F)(F)F)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole?
The InChIKey is BFIJQVSSKSKPLP-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14F3NO/c1-13(2,3)9-4-5-11-10(8-9)18-12(19-11)6-7-14(15,16)17/h4-8H,1-3H3/b7-6+.
What are the key properties of 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole?
5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole has a molecular weight of 269.27 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-benzoxazole is sourced from PubChem (CID 102231494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).