N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide

C11H12F2N2O4 — CID 103770276

IUPACN-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(O)C(F)F
InChIInChI=1S/C11H12F2N2O4/c1-6-4-7(15(18)19)2-3-8(6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17)
InChIKeySMNJCUSNJOMJLF-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.26
Rot. Bonds5

About N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide

N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide (PubChem CID 103770276) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
PubChem CID103770276
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(O)C(F)F
InChIInChI=1S/C11H12F2N2O4/c1-6-4-7(15(18)19)2-3-8(6)11(17)14-5-9(16)10(12)13/h2-4,9-10,16H,5H2,1H3,(H,14,17)
InChIKeySMNJCUSNJOMJLF-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

methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-nitrobenzamide
CID 60616193
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide (CID 103770276) is N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC(O)C(F)F.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide?
The InChIKey is SMNJCUSNJOMJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c1-6-4-7(15(18)19)2-3-8(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)-2-methyl-4-nitrobenzamide?
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-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)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 103770276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).