N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide

C9H11F3N4O3 — CID 90071682

IUPACN-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
SMILESCC(F)(F)CNC(=O)Cn1cnc(CF)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O3/c1-9(11,12)4-13-7(17)3-15-5-14-6(2-10)8(15)16(18)19/h5H,2-4H2,1H3,(H,13,17)
InChIKeyJIMWBBGDZJWYEX-UHFFFAOYSA-N
MW280.21 g/mol
LogP1.03
Rot. Bonds6

About N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide

N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide (PubChem CID 90071682) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
PubChem CID90071682
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC NameN-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide
SMILESCC(F)(F)CNC(=O)Cn1cnc(CF)c1[N+](=O)[O-]
InChIInChI=1S/C9H11F3N4O3/c1-9(11,12)4-13-7(17)3-15-5-14-6(2-10)8(15)16(18)19/h5H,2-4H2,1H3,(H,13,17)
InChIKeyJIMWBBGDZJWYEX-UHFFFAOYSA-N
XLogP1.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Histamine, 5-nitro-N-trifluoroacetyl-
CID 135833389
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071683
2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071694
[5-Nitro-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 90071722
[3-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071723
N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
CID 90071753
[5-Nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 90071805
[1-[2-(2,2-Difluoropropylamino)-2-oxoethyl]-5-nitroimidazol-4-yl]methyl methanesulfonate
CID 90071812
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90073856
[5-Nitro-3-[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]imidazol-4-yl]methyl methanesulfonate
CID 117802873
2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 117802874
2-[5-(fluoromethyl)-4-nitroimidazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 117802876

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide (CID 90071682) is N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide is CC(F)(F)CNC(=O)Cn1cnc(CF)c1[N+](=O)[O-].
What is the InChIKey of N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide?
The InChIKey is JIMWBBGDZJWYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-9(11,12)4-13-7(17)3-15-5-14-6(2-10)8(15)16(18)19/h5H,2-4H2,1H3,(H,13,17).
What are the key properties of N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide?
N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide has a molecular weight of 280.21 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-[4-(fluoromethyl)-5-nitroimidazol-1-yl]acetamide is sourced from PubChem (CID 90071682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).