3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole

C8H8ClF2NO — CID 164659273

IUPAC3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole
SMILESFC1(F)CCc2onc(CCl)c2C1
InChIInChI=1S/C8H8ClF2NO/c9-4-6-5-3-8(10,11)2-1-7(5)13-12-6/h1-4H2
InChIKeyUANCOGIYLWTSET-UHFFFAOYSA-N
MW207.61 g/mol
LogP2.54
Rot. Bonds1

About 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole

3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole (PubChem CID 164659273) has the molecular formula C8H8ClF2NO and a molecular weight of 207.61 g/mol. Its IUPAC name is 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole.

Molecular Properties

Compound Name3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole
PubChem CID164659273
Molecular FormulaC8H8ClF2NO
Molecular Weight207.61 g/mol
Exact Mass207.03
IUPAC Name3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole
SMILESFC1(F)CCc2onc(CCl)c2C1
InChIInChI=1S/C8H8ClF2NO/c9-4-6-5-3-8(10,11)2-1-7(5)13-12-6/h1-4H2
InChIKeyUANCOGIYLWTSET-UHFFFAOYSA-N
XLogP2.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.61
LogP ≤ 52.54
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 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole?
The IUPAC name of 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole (CID 164659273) is 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole.
What is the SMILES notation for 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole?
The canonical SMILES for 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole is FC1(F)CCc2onc(CCl)c2C1.
What is the InChIKey of 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole?
The InChIKey is UANCOGIYLWTSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO/c9-4-6-5-3-8(10,11)2-1-7(5)13-12-6/h1-4H2.
What are the key properties of 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole?
3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole has a molecular weight of 207.61 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole is sourced from PubChem (CID 164659273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).