2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol

C14H12BrFN2O3 — CID 115344898

IUPAC2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H12BrFN2O3/c15-12-7-10(16)3-6-13(12)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2
InChIKeyXDASIXDUOJKJFC-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.64
Rot. Bonds5

About 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol

2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol (PubChem CID 115344898) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
PubChem CID115344898
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CNc2ccc(F)cc2Br)cc1
InChIInChI=1S/C14H12BrFN2O3/c15-12-7-10(16)3-6-13(12)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2
InChIKeyXDASIXDUOJKJFC-UHFFFAOYSA-N
XLogP3.64
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.64
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

2-(3-fluoro-5-methylanilino)-1-(4-nitrophenyl)ethanol
CID 115345045
2-(2-bromo-4-fluoroanilino)-1-(3-fluorophenyl)ethanol
CID 60901542
N-(2-bromo-4-fluorophenyl)-2-(4-nitrophenyl)acetamide
CID 43246952
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
3,5-difluoro-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 41176072
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
CID 66111249
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
2-(4-fluoro-2-methylanilino)-1-(4-fluorophenyl)ethanol
CID 60721085
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol (CID 115344898) is 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CNc2ccc(F)cc2Br)cc1.
What is the InChIKey of 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol?
The InChIKey is XDASIXDUOJKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c15-12-7-10(16)3-6-13(12)17-8-14(19)9-1-4-11(5-2-9)18(20)21/h1-7,14,17,19H,8H2.
What are the key properties of 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol?
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol has a molecular weight of 355.16 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 115344898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).