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

C10H8F3N3O3S — CID 106403444

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)8-3-1-7(2-4-8)14-5-9-15-6-19-16-9/h1-4,6,14H,5H2
InChIKeyQLPFQKPTSZXGOL-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.98
Rot. Bonds4

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

N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 106403444) has the molecular formula C10H8F3N3O3S and a molecular weight of 307.25 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID106403444
Molecular FormulaC10H8F3N3O3S
Molecular Weight307.25 g/mol
Exact Mass307.02
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCc2ncon2)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)8-3-1-7(2-4-8)14-5-9-15-6-19-16-9/h1-4,6,14H,5H2
InChIKeyQLPFQKPTSZXGOL-UHFFFAOYSA-N
XLogP1.98
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 79492911
N-(furan-2-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 43427557
N-cyclopropyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzenesulfonamide
CID 106404388
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
2-methyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,4-diamine
CID 106393331
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184358
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbonitrile
CID 106398864
2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 62662886

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 106403444) is N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCc2ncon2)cc1)C(F)(F)F.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is QLPFQKPTSZXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O3S/c11-10(12,13)20(17,18)8-3-1-7(2-4-8)14-5-9-15-6-19-16-9/h1-4,6,14H,5H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 307.25 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 106403444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).