1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide

C9H11F3N2O — CID 167135158

IUPAC1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide
SMILESCC[C@H](NC(=O)C1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-2-6(9(10,11)12)14-7(15)8(5-13)3-4-8/h6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyHQMGSWCMHIADDN-LURJTMIESA-N
MW220.19 g/mol
LogP1.75
Rot. Bonds3

About 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide

1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide (PubChem CID 167135158) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide
PubChem CID167135158
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide
SMILESCC[C@H](NC(=O)C1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-2-6(9(10,11)12)14-7(15)8(5-13)3-4-8/h6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyHQMGSWCMHIADDN-LURJTMIESA-N
XLogP1.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-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 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide (CID 167135158) is 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide is CC[C@H](NC(=O)C1(C#N)CC1)C(F)(F)F.
What is the InChIKey of 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is HQMGSWCMHIADDN-LURJTMIESA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-2-6(9(10,11)12)14-7(15)8(5-13)3-4-8/h6H,2-4H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide?
1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 220.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(2S)-1,1,1-trifluorobutan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167135158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).