N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide

C11H12ClFN2O4 — CID 106183058

IUPACN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12ClFN2O4/c1-19-6-7(5-12)14-11(16)9-3-2-8(15(17)18)4-10(9)13/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyOJNPOBPEPSVVLR-UHFFFAOYSA-N
MW290.68 g/mol
LogP1.72
Rot. Bonds6

About N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide

N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 106183058) has the molecular formula C11H12ClFN2O4 and a molecular weight of 290.68 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
PubChem CID106183058
Molecular FormulaC11H12ClFN2O4
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC NameN-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCOCC(CCl)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12ClFN2O4/c1-19-6-7(5-12)14-11(16)9-3-2-8(15(17)18)4-10(9)13/h2-4,7H,5-6H2,1H3,(H,14,16)
InChIKeyOJNPOBPEPSVVLR-UHFFFAOYSA-N
XLogP1.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(1-methoxybutan-2-yl)-4-methylbenzamide
CID 79796029
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316520
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 106183145
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
CID 106183449

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide (CID 106183058) is N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide is COCC(CCl)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is OJNPOBPEPSVVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O4/c1-19-6-7(5-12)14-11(16)9-3-2-8(15(17)18)4-10(9)13/h2-4,7H,5-6H2,1H3,(H,14,16).
What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide?
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide has a molecular weight of 290.68 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 106183058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).