(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol

C14H12Cl2N2O3 — CID 6991040

IUPAC(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2N2O3/c15-12-6-3-10(7-13(12)16)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2/t14-/m0/s1
InChIKeyWPDYUUPCQOXRBQ-AWEZNQCLSA-N
MW327.17 g/mol
LogP4.05
Rot. Bonds5

About (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol

(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol (PubChem CID 6991040) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
PubChem CID6991040
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2N2O3/c15-12-6-3-10(7-13(12)16)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2/t14-/m0/s1
InChIKeyWPDYUUPCQOXRBQ-AWEZNQCLSA-N
XLogP4.05
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

1-(4-chlorophenyl)-2-(3,4-dichloroanilino)ethanol
CID 60724810
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
(1S,2R)-2-[(3,4-dichlorophenyl)methylamino]-1-(4-nitrophenyl)propane-1,3-diol
CID 31085704
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol (CID 6991040) is (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc([C@@H](O)CNc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol?
The InChIKey is WPDYUUPCQOXRBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c15-12-6-3-10(7-13(12)16)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2/t14-/m0/s1.
What are the key properties of (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol?
(1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol has a molecular weight of 327.17 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3,4-dichloroanilino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 6991040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).