4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

C10H8F3N3O — CID 99987813

IUPAC4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESNc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)9-15-8(16-17-9)5-6-1-3-7(14)4-2-6/h1-4H,5,14H2
InChIKeyKKUNXAQQJUNQHH-UHFFFAOYSA-N
MW243.19 g/mol
LogP2.26
Rot. Bonds2

About 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline

4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 99987813) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
PubChem CID99987813
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESNc1ccc(Cc2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C10H8F3N3O/c11-10(12,13)9-15-8(16-17-9)5-6-1-3-7(14)4-2-6/h1-4H,5,14H2
InChIKeyKKUNXAQQJUNQHH-UHFFFAOYSA-N
XLogP2.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 99987813) is 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is Nc1ccc(Cc2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The InChIKey is KKUNXAQQJUNQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c11-10(12,13)9-15-8(16-17-9)5-6-1-3-7(14)4-2-6/h1-4H,5,14H2.
What are the key properties of 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 243.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 99987813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).