2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

C13H16F2N2O4 — CID 106180625

IUPAC2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-12(2,13(3,4)19)16-11(18)8-5-7(14)6-9(10(8)15)17(20)21/h5-6,19H,1-4H3,(H,16,18)
InChIKeyDMAOYGNHHITABX-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.15
Rot. Bonds4

About 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide

2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (PubChem CID 106180625) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
PubChem CID106180625
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
SMILESCC(C)(O)C(C)(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O4/c1-12(2,13(3,4)19)16-11(18)8-5-7(14)6-9(10(8)15)17(20)21/h5-6,19H,1-4H3,(H,16,18)
InChIKeyDMAOYGNHHITABX-UHFFFAOYSA-N
XLogP2.15
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.15
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-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
2-amino-5-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 106179911

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide (CID 106180625) is 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is CC(C)(O)C(C)(C)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is DMAOYGNHHITABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-12(2,13(3,4)19)16-11(18)8-5-7(14)6-9(10(8)15)17(20)21/h5-6,19H,1-4H3,(H,16,18).
What are the key properties of 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide?
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 302.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 106180625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).