N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide

C9H13FN2O — CID 130694532

IUPACN-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide
SMILESCC(C)C(F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C9H13FN2O/c1-6(2)7(10)8(13)12-9(5-11)3-4-9/h6-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyZKGKPJDYCBCDAC-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.15
Rot. Bonds3

About N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide

N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide (PubChem CID 130694532) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide
PubChem CID130694532
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC NameN-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide
SMILESCC(C)C(F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C9H13FN2O/c1-6(2)7(10)8(13)12-9(5-11)3-4-9/h6-7H,3-4H2,1-2H3,(H,12,13)
InChIKeyZKGKPJDYCBCDAC-UHFFFAOYSA-N
XLogP1.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide 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 N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide (CID 130694532) is N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide is CC(C)C(F)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide?
The InChIKey is ZKGKPJDYCBCDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(2)7(10)8(13)12-9(5-11)3-4-9/h6-7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide?
N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide has a molecular weight of 184.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-fluoro-3-methylbutanamide is sourced from PubChem (CID 130694532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).