2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide

C12H14F2N2O4 — CID 43573536

IUPAC2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O4/c1-7(2)15(3-4-17)12(18)8-5-11(16(19)20)10(14)6-9(8)13/h5-7,17H,3-4H2,1-2H3
InChIKeyCNVXKVBLQVVLPP-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.72
Rot. Bonds5

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

2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide (PubChem CID 43573536) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
PubChem CID43573536
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCO)C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H14F2N2O4/c1-7(2)15(3-4-17)12(18)8-5-11(16(19)20)10(14)6-9(8)13/h5-7,17H,3-4H2,1-2H3
InChIKeyCNVXKVBLQVVLPP-UHFFFAOYSA-N
XLogP1.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189
N-ethyl-2,5-difluoro-N-(1-methoxypropan-2-yl)-4-nitrobenzamide
CID 104699298
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide (CID 43573536) is 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide is CC(C)N(CCO)C(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
The InChIKey is CNVXKVBLQVVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-7(2)15(3-4-17)12(18)8-5-11(16(19)20)10(14)6-9(8)13/h5-7,17H,3-4H2,1-2H3.
What are the key properties of 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide?
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide has a molecular weight of 288.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 43573536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).