4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole

C13H9ClF3NO2S — CID 18453538

IUPAC4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(CCl)co2)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2/b6-3+
InChIKeyBQYPBSRRCLNVOI-ZZXKWVIFSA-N
MW335.73 g/mol
LogP4.21
Rot. Bonds4

About 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole

4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 18453538) has the molecular formula C13H9ClF3NO2S and a molecular weight of 335.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID18453538
Molecular FormulaC13H9ClF3NO2S
Molecular Weight335.73 g/mol
Exact Mass335.00
IUPAC Name4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(CCl)co2)cc1)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO2S/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2/b6-3+
InChIKeyBQYPBSRRCLNVOI-ZZXKWVIFSA-N
XLogP4.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 86600560
4-(chloromethyl)-2-[(E)-2-[4-(chloromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69070505
4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
CID 11214858
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 69292205
[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl methanesulfonate
CID 12992848
2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-5-(trifluoromethyl)benzenethiol
CID 173171715
4-[(E)-2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]-3-fluorobenzoic acid
CID 155093397
[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
CID 174448574
2-chloro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768717
4-fluoro-N-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
CID 156768720
[2-[(E)-2-pyridin-4-ylethenyl]-1,3-oxazol-4-yl]methanol
CID 142575704

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (CID 18453538) is 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is O=S(c1ccc(/C=C/c2nc(CCl)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is BQYPBSRRCLNVOI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9ClF3NO2S/c14-7-10-8-20-12(18-10)6-3-9-1-4-11(5-2-9)21(19)13(15,16)17/h1-6,8H,7H2/b6-3+.
What are the key properties of 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 335.73 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 18453538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).