2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol

C16H17FN2O4 — CID 109417053

IUPAC2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
SMILESCN(C)c1ccc([N+](=O)[O-])c(OCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2O4/c1-18(2)13-7-8-14(19(21)22)16(9-13)23-10-15(20)11-3-5-12(17)6-4-11/h3-9,15,20H,10H2,1-2H3
InChIKeyBNMWXCAIFFYLEV-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.91
Rot. Bonds6

About 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol

2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol (PubChem CID 109417053) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
PubChem CID109417053
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
SMILESCN(C)c1ccc([N+](=O)[O-])c(OCC(O)c2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN2O4/c1-18(2)13-7-8-14(19(21)22)16(9-13)23-10-15(20)11-3-5-12(17)6-4-11/h3-9,15,20H,10H2,1-2H3
InChIKeyBNMWXCAIFFYLEV-UHFFFAOYSA-N
XLogP2.91
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
CID 109415938
2-(5-fluoro-2-nitrophenoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570004
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(5-methyl-2-nitrophenoxy)acetamide
CID 51288135
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
1-[4-(difluoromethoxy)phenyl]-2-(2-nitrophenoxy)ethanol
CID 75402727
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol (CID 109417053) is 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol is CN(C)c1ccc([N+](=O)[O-])c(OCC(O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol?
The InChIKey is BNMWXCAIFFYLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-18(2)13-7-8-14(19(21)22)16(9-13)23-10-15(20)11-3-5-12(17)6-4-11/h3-9,15,20H,10H2,1-2H3.
What are the key properties of 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol?
2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol has a molecular weight of 320.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 109417053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).