3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide

C14H19FN2O4 — CID 103899509

IUPAC3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
SMILESCC(C)(CCCO)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,4-3-5-18)9-16-13(19)10-6-11(15)8-12(7-10)17(20)21/h6-8,18H,3-5,9H2,1-2H3,(H,16,19)
InChIKeyXUVZDPNHAOUHHL-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.26
Rot. Bonds7

About 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide

3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide (PubChem CID 103899509) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
PubChem CID103899509
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide
SMILESCC(C)(CCCO)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19FN2O4/c1-14(2,4-3-5-18)9-16-13(19)10-6-11(15)8-12(7-10)17(20)21/h6-8,18H,3-5,9H2,1-2H3,(H,16,19)
InChIKeyXUVZDPNHAOUHHL-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106142912
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
3,4-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899582
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
3-fluoro-N-(4-methylpiperidin-4-yl)-5-nitrobenzamide
CID 114696332
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide (CID 103899509) is 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide is CC(C)(CCCO)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide?
The InChIKey is XUVZDPNHAOUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(2,4-3-5-18)9-16-13(19)10-6-11(15)8-12(7-10)17(20)21/h6-8,18H,3-5,9H2,1-2H3,(H,16,19).
What are the key properties of 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide?
3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide has a molecular weight of 298.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-hydroxy-2,2-dimethylpentyl)-5-nitrobenzamide is sourced from PubChem (CID 103899509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).