4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide

C12H14F2N2O4 — CID 66092519

IUPAC4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
SMILESCC(CCO)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-7(2-3-17)6-15-12(18)8-4-9(13)10(14)5-11(8)16(19)20/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyKIGMJTNXBNEODL-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.62
Rot. Bonds6

About 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide

4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide (PubChem CID 66092519) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
PubChem CID66092519
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
SMILESCC(CCO)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O4/c1-7(2-3-17)6-15-12(18)8-4-9(13)10(14)5-11(8)16(19)20/h4-5,7,17H,2-3,6H2,1H3,(H,15,18)
InChIKeyKIGMJTNXBNEODL-UHFFFAOYSA-N
XLogP1.62
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.62
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-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
2-fluoro-4-hydroxy-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103941390
5-amino-2,4-difluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66092192
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide (CID 66092519) is 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide is CC(CCO)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide?
The InChIKey is KIGMJTNXBNEODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-7(2-3-17)6-15-12(18)8-4-9(13)10(14)5-11(8)16(19)20/h4-5,7,17H,2-3,6H2,1H3,(H,15,18).
What are the key properties of 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide?
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide is sourced from PubChem (CID 66092519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).