[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

C15H13ClF3NO4S — CID 151187137

IUPAC[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1CCCCl
InChIInChI=1S/C15H13ClF3NO4S/c1-25(22,23)13-7-9(15(17,18)19)4-5-10(13)14(21)11-8-20-24-12(11)3-2-6-16/h4-5,7-8H,2-3,6H2,1H3
InChIKeyNFNRZQFGZXYQHK-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.50
Rot. Bonds6

About [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone

[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 151187137) has the molecular formula C15H13ClF3NO4S and a molecular weight of 395.79 g/mol. Its IUPAC name is [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID151187137
Molecular FormulaC15H13ClF3NO4S
Molecular Weight395.79 g/mol
Exact Mass395.02
IUPAC Name[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1CCCCl
InChIInChI=1S/C15H13ClF3NO4S/c1-25(22,23)13-7-9(15(17,18)19)4-5-10(13)14(21)11-8-20-24-12(11)3-2-6-16/h4-5,7-8H,2-3,6H2,1H3
InChIKeyNFNRZQFGZXYQHK-UHFFFAOYSA-N
XLogP3.50
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-ethyl-1,2-oxazol-4-yl)-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methanone
CID 54561645
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 121485114
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142693091
[3-fluoro-2-hydroxy-4-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57238070
3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanal
CID 54365557
(4,5-dimethylpyrazol-1-yl) 2-methylsulfonyl-4-(trifluoromethyl)benzoate
CID 174793712
CID 69303460
CID 69303460
(5-cyclopropyl-2,3-dihydro-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 142685131
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
2-methylsulfonyl-5-(trifluoromethyl)benzoic acid
CID 26598188
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54128440
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 151187137) is [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1CCCCl.
What is the InChIKey of [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is NFNRZQFGZXYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO4S/c1-25(22,23)13-7-9(15(17,18)19)4-5-10(13)14(21)11-8-20-24-12(11)3-2-6-16/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
[5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 395.79 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloropropyl)-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 151187137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).