2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole

C14H9ClFNO — CID 63675997

IUPAC2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(-c3cccc(CCl)c3)oc2c1
InChIInChI=1S/C14H9ClFNO/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,8H2
InChIKeyYTTLUMBBRASKQE-UHFFFAOYSA-N
MW261.68 g/mol
LogP4.37
Rot. Bonds2

About 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole

2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole (PubChem CID 63675997) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole
PubChem CID63675997
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole
SMILESFc1ccc2nc(-c3cccc(CCl)c3)oc2c1
InChIInChI=1S/C14H9ClFNO/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,8H2
InChIKeyYTTLUMBBRASKQE-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole?
The IUPAC name of 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole (CID 63675997) is 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole?
The canonical SMILES for 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole is Fc1ccc2nc(-c3cccc(CCl)c3)oc2c1.
What is the InChIKey of 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole?
The InChIKey is YTTLUMBBRASKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO/c15-8-9-2-1-3-10(6-9)14-17-12-5-4-11(16)7-13(12)18-14/h1-7H,8H2.
What are the key properties of 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole?
2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole has a molecular weight of 261.68 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)phenyl]-6-fluoro-1,3-benzoxazole is sourced from PubChem (CID 63675997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).