(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine

C15H19FN2O — CID 172985533

IUPAC(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine
SMILESCc1ccc(F)c(/C=N/O)c1CN1C2CCC1CC2
InChIInChI=1S/C15H19FN2O/c1-10-2-7-15(16)13(8-17-19)14(10)9-18-11-3-4-12(18)6-5-11/h2,7-8,11-12,19H,3-6,9H2,1H3/b17-8+
InChIKeyLJOUXXSMNCGBFN-CAOOACKPSA-N
MW262.33 g/mol
LogP3.07
Rot. Bonds3

About (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine

(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine (PubChem CID 172985533) has the molecular formula C15H19FN2O and a molecular weight of 262.33 g/mol. Its IUPAC name is (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine
PubChem CID172985533
Molecular FormulaC15H19FN2O
Molecular Weight262.33 g/mol
Exact Mass262.15
IUPAC Name(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine
SMILESCc1ccc(F)c(/C=N/O)c1CN1C2CCC1CC2
InChIInChI=1S/C15H19FN2O/c1-10-2-7-15(16)13(8-17-19)14(10)9-18-11-3-4-12(18)6-5-11/h2,7-8,11-12,19H,3-6,9H2,1H3/b17-8+
InChIKeyLJOUXXSMNCGBFN-CAOOACKPSA-N
XLogP3.07
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine (CID 172985533) is (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine is Cc1ccc(F)c(/C=N/O)c1CN1C2CCC1CC2.
What is the InChIKey of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine?
The InChIKey is LJOUXXSMNCGBFN-CAOOACKPSA-N. The full InChI is InChI=1S/C15H19FN2O/c1-10-2-7-15(16)13(8-17-19)14(10)9-18-11-3-4-12(18)6-5-11/h2,7-8,11-12,19H,3-6,9H2,1H3/b17-8+.
What are the key properties of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine?
(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine has a molecular weight of 262.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluoro-3-methylphenyl]methylidene]hydroxylamine is sourced from PubChem (CID 172985533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).