2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide

C8H14FNO2 — CID 134349569

IUPAC2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide
SMILESCCCC(F)C1(C(N)=O)OC1C
InChIInChI=1S/C8H14FNO2/c1-3-4-6(9)8(7(10)11)5(2)12-8/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyJCKSNCTYOCTWSW-UHFFFAOYSA-N
MW175.20 g/mol
LogP0.77
Rot. Bonds4

About 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide

2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide (PubChem CID 134349569) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide
PubChem CID134349569
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Name2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide
SMILESCCCC(F)C1(C(N)=O)OC1C
InChIInChI=1S/C8H14FNO2/c1-3-4-6(9)8(7(10)11)5(2)12-8/h5-6H,3-4H2,1-2H3,(H2,10,11)
InChIKeyJCKSNCTYOCTWSW-UHFFFAOYSA-N
XLogP0.77
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide?
The IUPAC name of 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide (CID 134349569) is 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide.
What is the SMILES notation for 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide?
The canonical SMILES for 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide is CCCC(F)C1(C(N)=O)OC1C.
What is the InChIKey of 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide?
The InChIKey is JCKSNCTYOCTWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-3-4-6(9)8(7(10)11)5(2)12-8/h5-6H,3-4H2,1-2H3,(H2,10,11).
What are the key properties of 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide?
2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide has a molecular weight of 175.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluorobutyl)-3-methyloxirane-2-carboxamide is sourced from PubChem (CID 134349569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).