2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide

C8H12ClFN2O — CID 166334676

IUPAC2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide
SMILESCC(C)CC(C#N)NC(=O)C(F)Cl
InChIInChI=1S/C8H12ClFN2O/c1-5(2)3-6(4-11)12-8(13)7(9)10/h5-7H,3H2,1-2H3,(H,12,13)
InChIKeyIQIOEDWLTNQOBA-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.58
Rot. Bonds4

About 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide

2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide (PubChem CID 166334676) has the molecular formula C8H12ClFN2O and a molecular weight of 206.65 g/mol. Its IUPAC name is 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide
PubChem CID166334676
Molecular FormulaC8H12ClFN2O
Molecular Weight206.65 g/mol
Exact Mass206.06
IUPAC Name2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide
SMILESCC(C)CC(C#N)NC(=O)C(F)Cl
InChIInChI=1S/C8H12ClFN2O/c1-5(2)3-6(4-11)12-8(13)7(9)10/h5-7H,3H2,1-2H3,(H,12,13)
InChIKeyIQIOEDWLTNQOBA-UHFFFAOYSA-N
XLogP1.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-(1-cyano-2-methylpropyl)-2,2-difluoroacetamide
CID 130679476
2-chloro-2-fluoro-N-[(2S)-4-methylpentan-2-yl]acetamide
CID 142342781
2-chloro-N-(1-cyanobutan-2-yl)-2-fluoroacetamide
CID 166334688
2-chloro-N-(1-cyanobutyl)-2-fluoroacetamide
CID 166334719
2-chloro-N-(1-cyanobutan-2-yl)acetamide
CID 62648288
2-chloro-N-(1-cyanobutyl)acetamide
CID 123734421
2-chloro-N-[(1S)-1-cyano-2-(2-methylcyclopropyl)ethyl]acetamide
CID 129172393
2-chloro-N-[(2R)-1-cyanobutan-2-yl]acetamide
CID 140002297
N-[(2S)-3-chlorobutan-2-yl]-2-cyanobutanamide
CID 173928261
2-chloro-N-(4-methylpentan-2-yl)acetamide
CID 43372230
2-chloro-N-(1-cyanobutan-2-yl)propanamide
CID 62648290
2-chloro-N-(2-cyanocyclopentyl)acetamide
CID 62962539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide?
The IUPAC name of 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide (CID 166334676) is 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide.
What is the SMILES notation for 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide?
The canonical SMILES for 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide is CC(C)CC(C#N)NC(=O)C(F)Cl.
What is the InChIKey of 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide?
The InChIKey is IQIOEDWLTNQOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2O/c1-5(2)3-6(4-11)12-8(13)7(9)10/h5-7H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide?
2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide has a molecular weight of 206.65 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyano-3-methylbutyl)-2-fluoroacetamide is sourced from PubChem (CID 166334676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).