2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile

C16H8BrClF2N2O2 — CID 155038301

IUPAC2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile
SMILESN#Cc1c(Br)cccc1-c1nc2cc(CCl)c(OC(F)F)cc2o1
InChIInChI=1S/C16H8BrClF2N2O2/c17-11-3-1-2-9(10(11)7-21)15-22-12-4-8(6-18)13(24-16(19)20)5-14(12)23-15/h1-5,16H,6H2
InChIKeyQFTCNYKWTVAUDI-UHFFFAOYSA-N
MW413.61 g/mol
LogP5.47
Rot. Bonds4

About 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile

2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile (PubChem CID 155038301) has the molecular formula C16H8BrClF2N2O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile
PubChem CID155038301
Molecular FormulaC16H8BrClF2N2O2
Molecular Weight413.61 g/mol
Exact Mass411.94
IUPAC Name2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile
SMILESN#Cc1c(Br)cccc1-c1nc2cc(CCl)c(OC(F)F)cc2o1
InChIInChI=1S/C16H8BrClF2N2O2/c17-11-3-1-2-9(10(11)7-21)15-22-12-4-8(6-18)13(24-16(19)20)5-14(12)23-15/h1-5,16H,6H2
InChIKeyQFTCNYKWTVAUDI-UHFFFAOYSA-N
XLogP5.47
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile?
The IUPAC name of 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile (CID 155038301) is 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile.
What is the SMILES notation for 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile?
The canonical SMILES for 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile is N#Cc1c(Br)cccc1-c1nc2cc(CCl)c(OC(F)F)cc2o1.
What is the InChIKey of 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile?
The InChIKey is QFTCNYKWTVAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF2N2O2/c17-11-3-1-2-9(10(11)7-21)15-22-12-4-8(6-18)13(24-16(19)20)5-14(12)23-15/h1-5,16H,6H2.
What are the key properties of 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile?
2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile has a molecular weight of 413.61 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[5-(chloromethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]benzonitrile is sourced from PubChem (CID 155038301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).