5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole

C12H13ClFNO3S — CID 20749827

IUPAC5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(S(=O)(=O)Cc2ccccc2F)=NO1
InChIInChI=1S/C12H13ClFNO3S/c1-12(8-13)6-11(15-18-12)19(16,17)7-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyVIKWGECKELPOJX-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.47
Rot. Bonds3

About 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole

5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole (PubChem CID 20749827) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole
PubChem CID20749827
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(S(=O)(=O)Cc2ccccc2F)=NO1
InChIInChI=1S/C12H13ClFNO3S/c1-12(8-13)6-11(15-18-12)19(16,17)7-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3
InChIKeyVIKWGECKELPOJX-UHFFFAOYSA-N
XLogP2.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-lambda6-sulfane
CID 11507530
3-(2,6-Difluoro-phenylmethanesulfonyl)-5,5-dimethyl-4,5-dihydroisoxazole
CID 11571391
3-(2,6-Difluorobenzylsulfinyl)-5-ethyl-5-methyl-2-isoxazoline
CID 12137653
3-(2,6-Difluorobenzylsulfonyl)-5-ethyl-5-methyl-2-isoxazoline
CID 12137654
3-[(2,6-Difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole
CID 22597337
3-[(S)-(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 42622971
3-[(2,6-Difluoro-phenyl)-difluoro-methanesulfonyl]-4-fluoro-5,5-dimethyl-4,5-dihydro-isoxazole
CID 57574524
3-[(2,6-Difluoro-phenyl)-difluoro-methanesulfonyl]-5,5-dimethyl-4,5-dihydro-isoxazole
CID 57574529
N-[(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-lambda6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 59669372
[chloro-(2,6-difluorophenyl)-fluoromethyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-lambda6-sulfane
CID 59669381
3-[(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 59669382
N-[[chloro-(2,6-difluorophenyl)methyl]-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 59669386

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole (CID 20749827) is 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole is CC1(CCl)CC(S(=O)(=O)Cc2ccccc2F)=NO1.
What is the InChIKey of 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is VIKWGECKELPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-12(8-13)6-11(15-18-12)19(16,17)7-9-4-2-3-5-10(9)14/h2-5H,6-8H2,1H3.
What are the key properties of 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole?
5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 305.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(2-fluorophenyl)methylsulfonyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 20749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).