2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide

C12H14F2N2O5 — CID 107866615

IUPAC2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O5/c1-2-12(5-17,6-18)15-11(19)7-3-10(16(20)21)9(14)4-8(7)13/h3-4,17-18H,2,5-6H2,1H3,(H,15,19)
InChIKeyDMVZHSMNVDDOGL-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.74
Rot. Bonds6

About 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide

2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide (PubChem CID 107866615) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
PubChem CID107866615
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Name2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
SMILESCCC(CO)(CO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O5/c1-2-12(5-17,6-18)15-11(19)7-3-10(16(20)21)9(14)4-8(7)13/h3-4,17-18H,2,5-6H2,1H3,(H,15,19)
InChIKeyDMVZHSMNVDDOGL-UHFFFAOYSA-N
XLogP0.74
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
4-chloro-2,5-difluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 82773237
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81413065
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide (CID 107866615) is 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide is CCC(CO)(CO)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide?
The InChIKey is DMVZHSMNVDDOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c1-2-12(5-17,6-18)15-11(19)7-3-10(16(20)21)9(14)4-8(7)13/h3-4,17-18H,2,5-6H2,1H3,(H,15,19).
What are the key properties of 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide?
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide has a molecular weight of 304.25 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 107866615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).