2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide

C14H14BrFN2O3S — CID 121350678

IUPAC2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
SMILESCC1=C(N=C(O1)C2=CC=C(C=C2)CBr)CS(=O)CC(=O)NF
InChIInChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyWWQNMUZSLWBADK-UHFFFAOYSA-N
MW389.24 g/mol
LogP1.70
Rot. Bonds6

About 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide

2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide (PubChem CID 121350678) has the molecular formula C14H14BrFN2O3S and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide.

Molecular Properties

Compound Name2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
PubChem CID121350678
Molecular FormulaC14H14BrFN2O3S
Molecular Weight389.24 g/mol
Exact Mass387.99
IUPAC Name2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
SMILESCC1=C(N=C(O1)C2=CC=C(C=C2)CBr)CS(=O)CC(=O)NF
InChIInChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyWWQNMUZSLWBADK-UHFFFAOYSA-N
XLogP1.70
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity408

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The IUPAC name of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide (CID 121350678) is 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide.
What is the SMILES notation for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The canonical SMILES for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide is CC1=C(N=C(O1)C2=CC=C(C=C2)CBr)CS(=O)CC(=O)NF.
What is the InChIKey of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
The InChIKey is WWQNMUZSLWBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3S/c1-9-12(7-22(20)8-13(19)18-16)17-14(21-9)11-4-2-10(6-15)3-5-11/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide?
2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide has a molecular weight of 389.24 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide is sourced from PubChem (CID 121350678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).