N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide

C13H16F2N2O4 — CID 107483075

IUPACN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)N(CCO)CC(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16F2N2O4/c1-9(10-3-2-4-11(7-10)17(20)21)13(19)16(5-6-18)8-12(14)15/h2-4,7,9,12,18H,5-6,8H2,1H3
InChIKeyBXEJPLWJHRPCRC-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.78
Rot. Bonds7

About N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide (PubChem CID 107483075) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
PubChem CID107483075
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC NameN-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)N(CCO)CC(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16F2N2O4/c1-9(10-3-2-4-11(7-10)17(20)21)13(19)16(5-6-18)8-12(14)15/h2-4,7,9,12,18H,5-6,8H2,1H3
InChIKeyBXEJPLWJHRPCRC-UHFFFAOYSA-N
XLogP1.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.78
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
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 107483128
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 107483298
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide (CID 107483075) is N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide is CC(C(=O)N(CCO)CC(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide?
The InChIKey is BXEJPLWJHRPCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-9(10-3-2-4-11(7-10)17(20)21)13(19)16(5-6-18)8-12(14)15/h2-4,7,9,12,18H,5-6,8H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide?
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide has a molecular weight of 302.28 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-(3-nitrophenyl)propanamide is sourced from PubChem (CID 107483075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).