2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide

C12H14F2N2O4 — CID 115776617

IUPAC2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O4/c1-2-3-15(4-5-17)12(18)8-6-10(14)11(16(19)20)7-9(8)13/h6-7,17H,2-5H2,1H3
InChIKeyPDRJSJYXHULXID-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.72
Rot. Bonds6

About 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide

2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide (PubChem CID 115776617) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
PubChem CID115776617
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
SMILESCCCN(CCO)C(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F2N2O4/c1-2-3-15(4-5-17)12(18)8-6-10(14)11(16(19)20)7-9(8)13/h6-7,17H,2-5H2,1H3
InChIKeyPDRJSJYXHULXID-UHFFFAOYSA-N
XLogP1.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.72
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-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252
4-chloro-2,5-difluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 82771632
5-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62160550
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425303
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide?
The IUPAC name of 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide (CID 115776617) is 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide.
What is the SMILES notation for 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide?
The canonical SMILES for 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide is CCCN(CCO)C(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide?
The InChIKey is PDRJSJYXHULXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-2-3-15(4-5-17)12(18)8-6-10(14)11(16(19)20)7-9(8)13/h6-7,17H,2-5H2,1H3.
What are the key properties of 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide?
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide is sourced from PubChem (CID 115776617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).