N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane

C13H26FNO — CID 178011693

IUPACN-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane
SMILESC/C=C/CNC(=O)C1(F)CCC1.CC.CC
InChIInChI=1S/C9H14FNO.2C2H6/c1-2-3-7-11-8(12)9(10)5-4-6-9;2*1-2/h2-3H,4-7H2,1H3,(H,11,12);2*1-2H3/b3-2+;;
InChIKeyNPJSKXVHECEMGK-WTVBWJGASA-N
MW231.35 g/mol
LogP3.62
Rot. Bonds3

About N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane

N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane (PubChem CID 178011693) has the molecular formula C13H26FNO and a molecular weight of 231.35 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane
PubChem CID178011693
Molecular FormulaC13H26FNO
Molecular Weight231.35 g/mol
Exact Mass231.20
IUPAC NameN-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane
SMILESC/C=C/CNC(=O)C1(F)CCC1.CC.CC
InChIInChI=1S/C9H14FNO.2C2H6/c1-2-3-7-11-8(12)9(10)5-4-6-9;2*1-2/h2-3H,4-7H2,1H3,(H,11,12);2*1-2H3/b3-2+;;
InChIKeyNPJSKXVHECEMGK-WTVBWJGASA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane?
The IUPAC name of N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane (CID 178011693) is N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane.
What is the SMILES notation for N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane?
The canonical SMILES for N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane is C/C=C/CNC(=O)C1(F)CCC1.CC.CC.
What is the InChIKey of N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane?
The InChIKey is NPJSKXVHECEMGK-WTVBWJGASA-N. The full InChI is InChI=1S/C9H14FNO.2C2H6/c1-2-3-7-11-8(12)9(10)5-4-6-9;2*1-2/h2-3H,4-7H2,1H3,(H,11,12);2*1-2H3/b3-2+;;.
What are the key properties of N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane?
N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane has a molecular weight of 231.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-1-fluorocyclobutane-1-carboxamide;ethane is sourced from PubChem (CID 178011693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).