1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol

C23H22FN3O6 — CID 87957137

IUPAC1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol
SMILESCC(NCC(O)COc1ccc([N+](=O)[O-])cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22FN3O6/c1-15(16-6-8-17(9-7-16)20-4-2-3-5-22(20)27(31)32)25-13-19(28)14-33-23-11-10-18(26(29)30)12-21(23)24/h2-12,15,19,25,28H,13-14H2,1H3
InChIKeyJOQBLVSPXVPHJW-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.40
Rot. Bonds10

About 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol

1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol (PubChem CID 87957137) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol
PubChem CID87957137
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Name1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol
SMILESCC(NCC(O)COc1ccc([N+](=O)[O-])cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22FN3O6/c1-15(16-6-8-17(9-7-16)20-4-2-3-5-22(20)27(31)32)25-13-19(28)14-33-23-11-10-18(26(29)30)12-21(23)24/h2-12,15,19,25,28H,13-14H2,1H3
InChIKeyJOQBLVSPXVPHJW-UHFFFAOYSA-N
XLogP4.40
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol 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-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
1-(4-fluorophenoxy)-3-[1-(3-nitrophenyl)ethylamino]propan-2-ol
CID 111521856
2-(2-fluoro-4-nitrophenoxy)-N-(1-naphthalen-2-ylethyl)acetamide
CID 55733783
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487700
(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699
1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
1-(2-chlorophenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol
CID 112768285
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2S)-1-(2,4-dichlorophenoxy)-3-[[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 31580914
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol?
The IUPAC name of 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol (CID 87957137) is 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol is CC(NCC(O)COc1ccc([N+](=O)[O-])cc1F)c1ccc(-c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol?
The InChIKey is JOQBLVSPXVPHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-15(16-6-8-17(9-7-16)20-4-2-3-5-22(20)27(31)32)25-13-19(28)14-33-23-11-10-18(26(29)30)12-21(23)24/h2-12,15,19,25,28H,13-14H2,1H3.
What are the key properties of 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol?
1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol has a molecular weight of 455.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenoxy)-3-[1-[4-(2-nitrophenyl)phenyl]ethylamino]propan-2-ol is sourced from PubChem (CID 87957137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).