fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine

C10H10FN3O — CID 167046844

IUPACfluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine
SMILESNC(F)C1=CCC=C(c2ncon2)C=C1
InChIInChI=1S/C10H10FN3O/c11-9(12)7-2-1-3-8(5-4-7)10-13-6-15-14-10/h2-6,9H,1,12H2
InChIKeyXFTFUXWRNBTXTE-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.59
Rot. Bonds2

About fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine

fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine (PubChem CID 167046844) has the molecular formula C10H10FN3O and a molecular weight of 207.21 g/mol. Its IUPAC name is fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine.

Molecular Properties

Compound Namefluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine
PubChem CID167046844
Molecular FormulaC10H10FN3O
Molecular Weight207.21 g/mol
Exact Mass207.08
IUPAC Namefluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine
SMILESNC(F)C1=CCC=C(c2ncon2)C=C1
InChIInChI=1S/C10H10FN3O/c11-9(12)7-2-1-3-8(5-4-7)10-13-6-15-14-10/h2-6,9H,1,12H2
InChIKeyXFTFUXWRNBTXTE-UHFFFAOYSA-N
XLogP1.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine?
The IUPAC name of fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine (CID 167046844) is fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine.
What is the SMILES notation for fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine?
The canonical SMILES for fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine is NC(F)C1=CCC=C(c2ncon2)C=C1.
What is the InChIKey of fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine?
The InChIKey is XFTFUXWRNBTXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O/c11-9(12)7-2-1-3-8(5-4-7)10-13-6-15-14-10/h2-6,9H,1,12H2.
What are the key properties of fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine?
fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine has a molecular weight of 207.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[5-(1,2,4-oxadiazol-3-yl)cyclohepta-1,4,6-trien-1-yl]methanamine is sourced from PubChem (CID 167046844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).