6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

C14H15BrF3NO2 — CID 12031259

IUPAC6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C14H15BrF3NO2/c1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18/h5-6H,2-4,7-8H2,1H3
InChIKeyZNNUCACPNQGDJT-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.96
Rot. Bonds6

About 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole

6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 12031259) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
PubChem CID12031259
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
SMILESCCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C14H15BrF3NO2/c1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18/h5-6H,2-4,7-8H2,1H3
InChIKeyZNNUCACPNQGDJT-UHFFFAOYSA-N
XLogP4.96
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The IUPAC name of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole (CID 12031259) is 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole.
What is the SMILES notation for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The canonical SMILES for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is CCCc1c(OCCCBr)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
The InChIKey is ZNNUCACPNQGDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-2-4-9-11(20-8-3-7-15)6-5-10-12(9)21-19-13(10)14(16,17)18/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole?
6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 366.18 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropoxy)-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 12031259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).