5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide

C14H19FN2O4 — CID 106349369

IUPAC5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyJHVZRGDJVSUZLX-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.26
Rot. Bonds5

About 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide

5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide (PubChem CID 106349369) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
PubChem CID106349369
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19FN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyJHVZRGDJVSUZLX-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.26
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

5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
N-(1,3-dihydroxypropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 65315617
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941089
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
5-fluoro-2-nitro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 61041542
2-fluoro-4-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353165

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide (CID 106349369) is 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide is CC(C)(C)C(CCO)NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is JHVZRGDJVSUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 298.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 106349369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).