tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate

C12H16FN3O2 — CID 146267587

IUPACtert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate
SMILESC=NN1C=C(F)C(NC(=O)OC(C)(C)C)=CC1=C
InChIInChI=1S/C12H16FN3O2/c1-8-6-10(9(13)7-16(8)14-5)15-11(17)18-12(2,3)4/h6-7H,1,5H2,2-4H3,(H,15,17)
InChIKeyQHTYFSPHCCPZIJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate

tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate (PubChem CID 146267587) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate
PubChem CID146267587
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nametert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate
SMILESC=NN1C=C(F)C(NC(=O)OC(C)(C)C)=CC1=C
InChIInChI=1S/C12H16FN3O2/c1-8-6-10(9(13)7-16(8)14-5)15-11(17)18-12(2,3)4/h6-7H,1,5H2,2-4H3,(H,15,17)
InChIKeyQHTYFSPHCCPZIJ-UHFFFAOYSA-N
XLogP2.65
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate (CID 146267587) is tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate is C=NN1C=C(F)C(NC(=O)OC(C)(C)C)=CC1=C.
What is the InChIKey of tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate?
The InChIKey is QHTYFSPHCCPZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-8-6-10(9(13)7-16(8)14-5)15-11(17)18-12(2,3)4/h6-7H,1,5H2,2-4H3,(H,15,17).
What are the key properties of tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate?
tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate has a molecular weight of 253.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-2-methylidene-1-(methylideneamino)-4-pyridinyl]carbamate is sourced from PubChem (CID 146267587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).