4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide

C12H14F2N2O5 — CID 106305762

IUPAC4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
SMILESO=C(NCCCOCCO)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O5/c13-9-6-8(11(16(19)20)7-10(9)14)12(18)15-2-1-4-21-5-3-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyLBYXKTCYCVYVJJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP1.00
Rot. Bonds8

About 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide

4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide (PubChem CID 106305762) has the molecular formula C12H14F2N2O5 and a molecular weight of 304.25 g/mol. Its IUPAC name is 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
PubChem CID106305762
Molecular FormulaC12H14F2N2O5
Molecular Weight304.25 g/mol
Exact Mass304.09
IUPAC Name4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
SMILESO=C(NCCCOCCO)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14F2N2O5/c13-9-6-8(11(16(19)20)7-10(9)14)12(18)15-2-1-4-21-5-3-17/h6-7,17H,1-5H2,(H,15,18)
InChIKeyLBYXKTCYCVYVJJ-UHFFFAOYSA-N
XLogP1.00
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
N-(3-ethoxypropyl)-2,5-difluoro-3-nitrobenzamide
CID 107121702
5-methylsulfanyl-2-nitro-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86929022
5-fluoro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzamide
CID 113364744
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide (CID 106305762) is 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide is O=C(NCCCOCCO)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide?
The InChIKey is LBYXKTCYCVYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O5/c13-9-6-8(11(16(19)20)7-10(9)14)12(18)15-2-1-4-21-5-3-17/h6-7,17H,1-5H2,(H,15,18).
What are the key properties of 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide?
4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide has a molecular weight of 304.25 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide is sourced from PubChem (CID 106305762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).