2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide

C10H14F2N4O4 — CID 54438941

IUPAC2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide
SMILESO=C(NCCCCO)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H14F2N4O4/c11-10(12,8(18)13-3-1-2-4-17)5-7-6-14-9(15-7)16(19)20/h6,17H,1-5H2,(H,13,18)(H,14,15)
InChIKeyWMSCLTHJCHJGQG-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.38
Rot. Bonds8

About 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide

2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide (PubChem CID 54438941) has the molecular formula C10H14F2N4O4 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide
PubChem CID54438941
Molecular FormulaC10H14F2N4O4
Molecular Weight292.24 g/mol
Exact Mass292.10
IUPAC Name2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide
SMILESO=C(NCCCCO)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H14F2N4O4/c11-10(12,8(18)13-3-1-2-4-17)5-7-6-14-9(15-7)16(19)20/h6,17H,1-5H2,(H,13,18)(H,14,15)
InChIKeyWMSCLTHJCHJGQG-UHFFFAOYSA-N
XLogP0.38
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-difluoro-3-oxopropyl)-2,2-difluoro-3-(2-nitro-1H-imidazol-5-yl)propanamide
CID 54183677
2-(2-nitro-1H-imidazol-5-yl)ethanol
CID 54077026
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
2,2,3,3,4,4-hexafluoro-N,N'-bis(4-hydroxybutyl)pentanediamide
CID 648321
N-(5-hydroxypentyl)pyrazine-2-carboxamide
CID 108796814
2,2,2-trichloro-N-(5-hydroxypentyl)acetamide
CID 110839292
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
2,2,3,3-tetrafluoro-N-(4-hydroxybutyl)propanamide
CID 107168274
4,4,4-trifluoro-N-(5-hydroxypentyl)butanamide
CID 107318831
5-[(2-methyl-1H-imidazol-5-yl)methylamino]pentan-1-ol
CID 107302918

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The IUPAC name of 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide (CID 54438941) is 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide.
What is the SMILES notation for 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The canonical SMILES for 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide is O=C(NCCCCO)C(F)(F)Cc1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide?
The InChIKey is WMSCLTHJCHJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O4/c11-10(12,8(18)13-3-1-2-4-17)5-7-6-14-9(15-7)16(19)20/h6,17H,1-5H2,(H,13,18)(H,14,15).
What are the key properties of 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide?
2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide has a molecular weight of 292.24 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(4-hydroxybutyl)-3-(2-nitro-1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 54438941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).