N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide

C9H13F2N3O — CID 129348592

IUPACN-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cncn1C)C(C)(F)F
InChIInChI=1S/C9H13F2N3O/c1-6(9(2,10)11)13-8(15)7-4-12-5-14(7)3/h4-6H,1-3H3,(H,13,15)/t6-/m0/s1
InChIKeyRIZGLRSEFMRFLU-LURJTMIESA-N
MW217.22 g/mol
LogP1.19
Rot. Bonds3

About N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide

N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 129348592) has the molecular formula C9H13F2N3O and a molecular weight of 217.22 g/mol. Its IUPAC name is N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID129348592
Molecular FormulaC9H13F2N3O
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC NameN-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cncn1C)C(C)(F)F
InChIInChI=1S/C9H13F2N3O/c1-6(9(2,10)11)13-8(15)7-4-12-5-14(7)3/h4-6H,1-3H3,(H,13,15)/t6-/m0/s1
InChIKeyRIZGLRSEFMRFLU-LURJTMIESA-N
XLogP1.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide (CID 129348592) is N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide is C[C@H](NC(=O)c1cncn1C)C(C)(F)F.
What is the InChIKey of N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is RIZGLRSEFMRFLU-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F2N3O/c1-6(9(2,10)11)13-8(15)7-4-12-5-14(7)3/h4-6H,1-3H3,(H,13,15)/t6-/m0/s1.
What are the key properties of N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide?
N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 217.22 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 129348592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).