N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide

C11H12F2N2O4 — CID 104857171

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(F)(F)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12F2N2O4/c1-7-2-8(4-9(3-7)15(18)19)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyNMIFYJVFGOSKFZ-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.26
Rot. Bonds5

About N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide

N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide (PubChem CID 104857171) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
PubChem CID104857171
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)NCC(F)(F)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12F2N2O4/c1-7-2-8(4-9(3-7)15(18)19)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyNMIFYJVFGOSKFZ-UHFFFAOYSA-N
XLogP1.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.26
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

N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethylbenzamide
CID 113462790
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-(4-hydroxy-2,2-dimethylpentyl)-3-methyl-5-nitrobenzamide
CID 111479800
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
N-(3-amino-2,2-difluoropropyl)-3-bromo-5-nitrobenzamide
CID 114383703
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
CID 104857202
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide (CID 104857171) is N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)NCC(F)(F)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide?
The InChIKey is NMIFYJVFGOSKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-7-2-8(4-9(3-7)15(18)19)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide has a molecular weight of 274.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 104857171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).