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

C10H10F2N2O4 — CID 113258598

IUPACN-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
SMILESO=C(NCC(O)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10F2N2O4/c11-9(12)8(15)5-13-10(16)6-2-1-3-7(4-6)14(17)18/h1-4,8-9,15H,5H2,(H,13,16)
InChIKeyWNTIYRCJWVDRAD-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.95
Rot. Bonds5

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

N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide (PubChem CID 113258598) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
PubChem CID113258598
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC NameN-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
SMILESO=C(NCC(O)C(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10F2N2O4/c11-9(12)8(15)5-13-10(16)6-2-1-3-7(4-6)14(17)18/h1-4,8-9,15H,5H2,(H,13,16)
InChIKeyWNTIYRCJWVDRAD-UHFFFAOYSA-N
XLogP0.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.95
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-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3,3-difluoro-2-hydroxypropyl)-2-methyl-4-nitrobenzamide
CID 103770276
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
CID 107156902

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide?
The IUPAC name of N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide (CID 113258598) is N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide?
The canonical SMILES for N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide is O=C(NCC(O)C(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide?
The InChIKey is WNTIYRCJWVDRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c11-9(12)8(15)5-13-10(16)6-2-1-3-7(4-6)14(17)18/h1-4,8-9,15H,5H2,(H,13,16).
What are the key properties of N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide?
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide has a molecular weight of 260.20 g/mol, XLogP of 0.95, 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)-3-nitrobenzamide is sourced from PubChem (CID 113258598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).