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

C14H16F2N2O — CID 153295798

IUPAC(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine
SMILESO/N=C/c1c(F)ccc(F)c1CN1C2CCC1CC2
InChIInChI=1S/C14H16F2N2O/c15-13-5-6-14(16)12(11(13)7-17-19)8-18-9-1-2-10(18)4-3-9/h5-7,9-10,19H,1-4,8H2/b17-7+
InChIKeyQFDJHCXSYGRBMU-REZTVBANSA-N
MW266.29 g/mol
LogP2.90
Rot. Bonds3

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

(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine (PubChem CID 153295798) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine
PubChem CID153295798
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine
SMILESO/N=C/c1c(F)ccc(F)c1CN1C2CCC1CC2
InChIInChI=1S/C14H16F2N2O/c15-13-5-6-14(16)12(11(13)7-17-19)8-18-9-1-2-10(18)4-3-9/h5-7,9-10,19H,1-4,8H2/b17-7+
InChIKeyQFDJHCXSYGRBMU-REZTVBANSA-N
XLogP2.90
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.90
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)-3,6-difluorophenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine (CID 153295798) is (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine is O/N=C/c1c(F)ccc(F)c1CN1C2CCC1CC2.
What is the InChIKey of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine?
The InChIKey is QFDJHCXSYGRBMU-REZTVBANSA-N. The full InChI is InChI=1S/C14H16F2N2O/c15-13-5-6-14(16)12(11(13)7-17-19)8-18-9-1-2-10(18)4-3-9/h5-7,9-10,19H,1-4,8H2/b17-7+.
What are the key properties of (NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine?
(NE)-N-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-3,6-difluorophenyl]methylidene]hydroxylamine has a molecular weight of 266.29 g/mol, XLogP of 2.90, 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)-3,6-difluorophenyl]methylidene]hydroxylamine is sourced from PubChem (CID 153295798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).