2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide

C15H21FN2O4 — CID 111485080

IUPAC2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
SMILESCCCC(O)(CCC)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H21FN2O4/c1-3-7-15(20,8-4-2)10-17-14(19)12-6-5-11(18(21)22)9-13(12)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyNORQGHMYNUGDKS-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.80
Rot. Bonds8

About 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide

2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide (PubChem CID 111485080) has the molecular formula C15H21FN2O4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
PubChem CID111485080
Molecular FormulaC15H21FN2O4
Molecular Weight312.34 g/mol
Exact Mass312.15
IUPAC Name2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
SMILESCCCC(O)(CCC)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C15H21FN2O4/c1-3-7-15(20,8-4-2)10-17-14(19)12-6-5-11(18(21)22)9-13(12)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H,17,19)
InChIKeyNORQGHMYNUGDKS-UHFFFAOYSA-N
XLogP2.80
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.80
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-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
CID 81429757
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
CID 103945514
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide (CID 111485080) is 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide is CCCC(O)(CCC)CNC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide?
The InChIKey is NORQGHMYNUGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4/c1-3-7-15(20,8-4-2)10-17-14(19)12-6-5-11(18(21)22)9-13(12)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H,17,19).
What are the key properties of 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide?
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide has a molecular weight of 312.34 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide is sourced from PubChem (CID 111485080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).