3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide

C11H11BrF2N2O4 — CID 107483128

IUPAC3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1)N(CCO)CC(F)F
InChIInChI=1S/C11H11BrF2N2O4/c12-8-3-7(4-9(5-8)16(19)20)11(18)15(1-2-17)6-10(13)14/h3-5,10,17H,1-2,6H2
InChIKeyHDTRFNRZXWXFBK-UHFFFAOYSA-N
MW353.12 g/mol
LogP2.06
Rot. Bonds6

About 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide

3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide (PubChem CID 107483128) has the molecular formula C11H11BrF2N2O4 and a molecular weight of 353.12 g/mol. Its IUPAC name is 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
PubChem CID107483128
Molecular FormulaC11H11BrF2N2O4
Molecular Weight353.12 g/mol
Exact Mass351.99
IUPAC Name3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
SMILESO=C(c1cc(Br)cc([N+](=O)[O-])c1)N(CCO)CC(F)F
InChIInChI=1S/C11H11BrF2N2O4/c12-8-3-7(4-9(5-8)16(19)20)11(18)15(1-2-17)6-10(13)14/h3-5,10,17H,1-2,6H2
InChIKeyHDTRFNRZXWXFBK-UHFFFAOYSA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107486037
N-(2,2-difluoroethyl)-3,4,5-trifluoro-N-(2-hydroxyethyl)benzamide
CID 107479214
3-bromo-N-(5-bromopentyl)-N-methyl-5-nitrobenzamide
CID 107206206
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
CID 107483075
3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
CID 103919327
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 107483298
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107485996
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107486313
2-[(3-bromo-5-nitro-2-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484213

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide (CID 107483128) is 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide is O=C(c1cc(Br)cc([N+](=O)[O-])c1)N(CCO)CC(F)F.
What is the InChIKey of 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
The InChIKey is HDTRFNRZXWXFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O4/c12-8-3-7(4-9(5-8)16(19)20)11(18)15(1-2-17)6-10(13)14/h3-5,10,17H,1-2,6H2.
What are the key properties of 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide?
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide has a molecular weight of 353.12 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide is sourced from PubChem (CID 107483128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).