(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine

C13H18FIN2O — CID 172987897

IUPAC(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
SMILESCN1CCC(/C(=N/O)C2=C(I)CC(F)C=C2)CC1
InChIInChI=1S/C13H18FIN2O/c1-17-6-4-9(5-7-17)13(16-18)11-3-2-10(14)8-12(11)15/h2-3,9-10,18H,4-8H2,1H3/b16-13-
InChIKeySTFYJCIDGBOGSX-SSZFMOIBSA-N
MW364.20 g/mol
LogP3.15
Rot. Bonds2

About (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine

(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine (PubChem CID 172987897) has the molecular formula C13H18FIN2O and a molecular weight of 364.20 g/mol. Its IUPAC name is (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
PubChem CID172987897
Molecular FormulaC13H18FIN2O
Molecular Weight364.20 g/mol
Exact Mass364.04
IUPAC Name(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
SMILESCN1CCC(/C(=N/O)C2=C(I)CC(F)C=C2)CC1
InChIInChI=1S/C13H18FIN2O/c1-17-6-4-9(5-7-17)13(16-18)11-3-2-10(14)8-12(11)15/h2-3,9-10,18H,4-8H2,1H3/b16-13-
InChIKeySTFYJCIDGBOGSX-SSZFMOIBSA-N
XLogP3.15
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-[(5-fluoro-1lambda3-iodacyclohexa-1,3,5-trien-2-yl)-piperidin-4-ylmethylidene]hydroxylamine
CID 143816419

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine (CID 172987897) is (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine is CN1CCC(/C(=N/O)C2=C(I)CC(F)C=C2)CC1.
What is the InChIKey of (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine?
The InChIKey is STFYJCIDGBOGSX-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H18FIN2O/c1-17-6-4-9(5-7-17)13(16-18)11-3-2-10(14)8-12(11)15/h2-3,9-10,18H,4-8H2,1H3/b16-13-.
What are the key properties of (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine?
(NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine has a molecular weight of 364.20 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4-fluoro-2-iodocyclohexa-1,5-dien-1-yl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 172987897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).