N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline

C15H16F4N2O3S — CID 133347454

IUPACN-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESCc1noc(C)c1CCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O3S/c1-9-12(10(2)24-21-9)4-3-7-20-13-6-5-11(16)8-14(13)25(22,23)15(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3
InChIKeyFCRMUZVWJQGVEM-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.77
Rot. Bonds6

About N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline

N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline (PubChem CID 133347454) has the molecular formula C15H16F4N2O3S and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
PubChem CID133347454
Molecular FormulaC15H16F4N2O3S
Molecular Weight380.36 g/mol
Exact Mass380.08
IUPAC NameN-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline
SMILESCc1noc(C)c1CCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O3S/c1-9-12(10(2)24-21-9)4-3-7-20-13-6-5-11(16)8-14(13)25(22,23)15(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3
InChIKeyFCRMUZVWJQGVEM-UHFFFAOYSA-N
XLogP3.77
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110646326
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrobenzenesulfonamide
CID 133347499
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347600
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
ethyl 2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]acetate
CID 62892305
4-chloro-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-8-fluoroquinolin-7-amine
CID 133347573

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline (CID 133347454) is N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline is Cc1noc(C)c1CCCNc1ccc(F)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is FCRMUZVWJQGVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O3S/c1-9-12(10(2)24-21-9)4-3-7-20-13-6-5-11(16)8-14(13)25(22,23)15(17,18)19/h5-6,8,20H,3-4,7H2,1-2H3.
What are the key properties of N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline?
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 380.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-fluoro-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133347454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).