(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide

C9H11F2N3O2 — CID 173137996

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide
SMILESN#CC1(NC(=O)[C@H](CC(N)=O)C(F)F)CC1
InChIInChI=1S/C9H11F2N3O2/c10-7(11)5(3-6(13)15)8(16)14-9(4-12)1-2-9/h5,7H,1-3H2,(H2,13,15)(H,14,16)/t5-/m1/s1
InChIKeyMQUFLUDXICRJHB-RXMQYKEDSA-N
MW231.20 g/mol
LogP-0.08
Rot. Bonds5

About (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide

(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide (PubChem CID 173137996) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide
PubChem CID173137996
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide
SMILESN#CC1(NC(=O)[C@H](CC(N)=O)C(F)F)CC1
InChIInChI=1S/C9H11F2N3O2/c10-7(11)5(3-6(13)15)8(16)14-9(4-12)1-2-9/h5,7H,1-3H2,(H2,13,15)(H,14,16)/t5-/m1/s1
InChIKeyMQUFLUDXICRJHB-RXMQYKEDSA-N
XLogP-0.08
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide 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 (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide (CID 173137996) is (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide is N#CC1(NC(=O)[C@H](CC(N)=O)C(F)F)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide?
The InChIKey is MQUFLUDXICRJHB-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c10-7(11)5(3-6(13)15)8(16)14-9(4-12)1-2-9/h5,7H,1-3H2,(H2,13,15)(H,14,16)/t5-/m1/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide?
(2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide has a molecular weight of 231.20 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-(difluoromethyl)butanediamide is sourced from PubChem (CID 173137996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).