N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane

C12H22FN3O2 — CID 143827400

IUPACN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane
SMILESC/N=C(N)/C(F)=C\N(C=O)C1CCC(C)O1.CC
InChIInChI=1S/C10H16FN3O2.C2H6/c1-7-3-4-9(16-7)14(6-15)5-8(11)10(12)13-2;1-2/h5-7,9H,3-4H2,1-2H3,(H2,12,13);1-2H3/b8-5+;
InChIKeyARCUSACNQGUFSU-HAAWTFQLSA-N
MW259.33 g/mol
LogP1.79
Rot. Bonds4

About N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane

N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane (PubChem CID 143827400) has the molecular formula C12H22FN3O2 and a molecular weight of 259.33 g/mol. Its IUPAC name is N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane.

Molecular Properties

Compound NameN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane
PubChem CID143827400
Molecular FormulaC12H22FN3O2
Molecular Weight259.33 g/mol
Exact Mass259.17
IUPAC NameN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane
SMILESC/N=C(N)/C(F)=C\N(C=O)C1CCC(C)O1.CC
InChIInChI=1S/C10H16FN3O2.C2H6/c1-7-3-4-9(16-7)14(6-15)5-8(11)10(12)13-2;1-2/h5-7,9H,3-4H2,1-2H3,(H2,12,13);1-2H3/b8-5+;
InChIKeyARCUSACNQGUFSU-HAAWTFQLSA-N
XLogP1.79
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane?
The IUPAC name of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane (CID 143827400) is N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane.
What is the SMILES notation for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane?
The canonical SMILES for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane is C/N=C(N)/C(F)=C\N(C=O)C1CCC(C)O1.CC.
What is the InChIKey of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane?
The InChIKey is ARCUSACNQGUFSU-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H16FN3O2.C2H6/c1-7-3-4-9(16-7)14(6-15)5-8(11)10(12)13-2;1-2/h5-7,9H,3-4H2,1-2H3,(H2,12,13);1-2H3/b8-5+;.
What are the key properties of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane?
N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane has a molecular weight of 259.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane is sourced from PubChem (CID 143827400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).