N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

C11H9F3N2O3S — CID 79492911

IUPACN-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccon2)cc1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)20(17,18)10-3-1-8(2-4-10)15-7-9-5-6-19-16-9/h1-6,15H,7H2
InChIKeyZHJTZBIDMNOPQX-UHFFFAOYSA-N
MW306.27 g/mol
LogP2.58
Rot. Bonds4

About N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 79492911) has the molecular formula C11H9F3N2O3S and a molecular weight of 306.27 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID79492911
Molecular FormulaC11H9F3N2O3S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ccon2)cc1)C(F)(F)F
InChIInChI=1S/C11H9F3N2O3S/c12-11(13,14)20(17,18)10-3-1-8(2-4-10)15-7-9-5-6-19-16-9/h1-6,15H,7H2
InChIKeyZHJTZBIDMNOPQX-UHFFFAOYSA-N
XLogP2.58
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 79492911) is N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ccon2)cc1)C(F)(F)F.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is ZHJTZBIDMNOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3S/c12-11(13,14)20(17,18)10-3-1-8(2-4-10)15-7-9-5-6-19-16-9/h1-6,15H,7H2.
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 306.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 79492911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).