N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide

C12H14F2N2O4 — CID 90073874

IUPACN-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide
SMILESCC(F)(F)CNC(=O)Cc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H14F2N2O4/c1-12(13,14)7-15-11(18)5-8-2-3-10(16(19)20)4-9(8)6-17/h2-4,17H,5-7H2,1H3,(H,15,18)
InChIKeyGBXTZYURQCPWHC-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.40
Rot. Bonds6

About N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide

N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide (PubChem CID 90073874) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide
PubChem CID90073874
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC NameN-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide
SMILESCC(F)(F)CNC(=O)Cc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H14F2N2O4/c1-12(13,14)7-15-11(18)5-8-2-3-10(16(19)20)4-9(8)6-17/h2-4,17H,5-7H2,1H3,(H,15,18)
InChIKeyGBXTZYURQCPWHC-UHFFFAOYSA-N
XLogP1.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 120533367
N-(2-amino-2-methylpropyl)-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119628240
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
CID 103772956
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide
CID 81484734
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide
CID 173482683
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727781

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide (CID 90073874) is N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide?
The canonical SMILES for N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide is CC(F)(F)CNC(=O)Cc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide?
The InChIKey is GBXTZYURQCPWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-12(13,14)7-15-11(18)5-8-2-3-10(16(19)20)4-9(8)6-17/h2-4,17H,5-7H2,1H3,(H,15,18).
What are the key properties of N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide?
N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide has a molecular weight of 288.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide is sourced from PubChem (CID 90073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).