2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole

C14H9ClFNO — CID 64793051

IUPAC2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole
SMILESFc1ccc2oc(C(Cl)c3ccccc3)nc2c1
InChIInChI=1S/C14H9ClFNO/c15-13(9-4-2-1-3-5-9)14-17-11-8-10(16)6-7-12(11)18-14/h1-8,13H
InChIKeyISQCNNUQXXDQFI-UHFFFAOYSA-N
MW261.68 g/mol
LogP4.30
Rot. Bonds2

About 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole

2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole (PubChem CID 64793051) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole
PubChem CID64793051
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole
SMILESFc1ccc2oc(C(Cl)c3ccccc3)nc2c1
InChIInChI=1S/C14H9ClFNO/c15-13(9-4-2-1-3-5-9)14-17-11-8-10(16)6-7-12(11)18-14/h1-8,13H
InChIKeyISQCNNUQXXDQFI-UHFFFAOYSA-N
XLogP4.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole (CID 64793051) is 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole is Fc1ccc2oc(C(Cl)c3ccccc3)nc2c1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole?
The InChIKey is ISQCNNUQXXDQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO/c15-13(9-4-2-1-3-5-9)14-17-11-8-10(16)6-7-12(11)18-14/h1-8,13H.
What are the key properties of 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole?
2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole has a molecular weight of 261.68 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-fluoro-1,3-benzoxazole is sourced from PubChem (CID 64793051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).