N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine

C14H14F3N3O2 — CID 139399252

IUPACN-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCONC1CCCc2cc(-c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C14H14F3N3O2/c1-21-19-11-4-2-3-8-7-9(5-6-10(8)11)12-18-13(22-20-12)14(15,16)17/h5-7,11,19H,2-4H2,1H3
InChIKeyVCNIDISNLZWNIR-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.28
Rot. Bonds3

About N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine

N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 139399252) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID139399252
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCONC1CCCc2cc(-c3noc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C14H14F3N3O2/c1-21-19-11-4-2-3-8-7-9(5-6-10(8)11)12-18-13(22-20-12)14(15,16)17/h5-7,11,19H,2-4H2,1H3
InChIKeyVCNIDISNLZWNIR-UHFFFAOYSA-N
XLogP3.28
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 139399252) is N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is CONC1CCCc2cc(-c3noc(C(F)(F)F)n3)ccc21.
What is the InChIKey of N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is VCNIDISNLZWNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-21-19-11-4-2-3-8-7-9(5-6-10(8)11)12-18-13(22-20-12)14(15,16)17/h5-7,11,19H,2-4H2,1H3.
What are the key properties of N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 313.28 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 139399252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).