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

C11H12F2N2O4 — CID 103769701

IUPACN-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C11H12F2N2O4/c1-6-2-3-8(15(18)19)7(4-6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17)
InChIKeyVLICIQPYWLDXGG-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.26
Rot. Bonds5

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

N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide (PubChem CID 103769701) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
PubChem CID103769701
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCC(O)C(F)F)c1
InChIInChI=1S/C11H12F2N2O4/c1-6-2-3-8(15(18)19)7(4-6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17)
InChIKeyVLICIQPYWLDXGG-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
2-amino-N-(2-hydroxy-3-methylbutyl)-5-methylbenzamide
CID 113491855
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide (CID 103769701) is N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCC(O)C(F)F)c1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?
The InChIKey is VLICIQPYWLDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-6-2-3-8(15(18)19)7(4-6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide?
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-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-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 103769701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).