1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol

C14H11BrFNO3 — CID 107957861

IUPAC1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CC(O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H11BrFNO3/c15-12-8-10(3-6-13(12)16)14(18)7-9-1-4-11(5-2-9)17(19)20/h1-6,8,14,18H,7H2
InChIKeyQVKOFXBYRQOJMK-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.77
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol

1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol (PubChem CID 107957861) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
PubChem CID107957861
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(CC(O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H11BrFNO3/c15-12-8-10(3-6-13(12)16)14(18)7-9-1-4-11(5-2-9)17(19)20/h1-6,8,14,18H,7H2
InChIKeyQVKOFXBYRQOJMK-UHFFFAOYSA-N
XLogP3.77
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)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

(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60876728
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
1-(3-bromo-4-fluorophenyl)-2-thiophen-3-ylethanol
CID 65148445
3-(3-bromo-4-fluorophenyl)-3-hydroxypropanenitrile
CID 66629194
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
1-(3-bromo-4-fluorophenyl)-2-(4-bromothiophen-2-yl)ethanol
CID 65148395
1-(3-bromo-4-fluorophenyl)-2-(2,3-difluorophenyl)ethanol
CID 65148052
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol (CID 107957861) is 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(CC(O)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol?
The InChIKey is QVKOFXBYRQOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-12-8-10(3-6-13(12)16)14(18)7-9-1-4-11(5-2-9)17(19)20/h1-6,8,14,18H,7H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol?
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol has a molecular weight of 340.15 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 107957861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).