2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide

C13H16F2N2O4 — CID 106352916

IUPAC2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H16F2N2O4/c1-7(2)11(3-4-18)16-13(19)8-5-12(17(20)21)10(15)6-9(8)14/h5-7,11,18H,3-4H2,1-2H3,(H,16,19)
InChIKeyUAFHUWFTOYZZMD-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.01
Rot. Bonds6

About 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide

2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide (PubChem CID 106352916) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
PubChem CID106352916
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C13H16F2N2O4/c1-7(2)11(3-4-18)16-13(19)8-5-12(17(20)21)10(15)6-9(8)14/h5-7,11,18H,3-4H2,1-2H3,(H,16,19)
InChIKeyUAFHUWFTOYZZMD-UHFFFAOYSA-N
XLogP2.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.01
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-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823054
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
2,3-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103751041
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The IUPAC name of 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide (CID 106352916) is 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide is CC(C)C(CCO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
The InChIKey is UAFHUWFTOYZZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-7(2)11(3-4-18)16-13(19)8-5-12(17(20)21)10(15)6-9(8)14/h5-7,11,18H,3-4H2,1-2H3,(H,16,19).
What are the key properties of 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide?
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide has a molecular weight of 302.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 106352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).