2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol

C14H12BrFN2O3 — CID 66111249

IUPAC2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)c1ccccc1
InChIInChI=1S/C14H12BrFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(19)9-4-2-1-3-5-9/h1-7,14,17,19H,8H2
InChIKeyNZRVNOWRPUDVBP-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.64
Rot. Bonds5

About 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol

2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol (PubChem CID 66111249) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
PubChem CID66111249
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)c1ccccc1
InChIInChI=1S/C14H12BrFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(19)9-4-2-1-3-5-9/h1-7,14,17,19H,8H2
InChIKeyNZRVNOWRPUDVBP-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

3-(4-bromo-5-fluoro-2-nitroanilino)-1,1-difluoropropan-2-ol
CID 114093822
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
1-(5-bromo-4-fluoro-2-nitroanilino)-3-ethylpentan-2-ol
CID 106287733
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
2-(2,4-difluoroanilino)-1-phenylethanol
CID 60721673
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
2-(2-bromo-4-fluoroanilino)-1-(4-nitrophenyl)ethanol
CID 115344898
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol (CID 66111249) is 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol is O=[N+]([O-])c1cc(Br)c(F)cc1NCC(O)c1ccccc1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol?
The InChIKey is NZRVNOWRPUDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c15-10-6-13(18(20)21)12(7-11(10)16)17-8-14(19)9-4-2-1-3-5-9/h1-7,14,17,19H,8H2.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol?
2-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol 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-(4-bromo-5-fluoro-2-nitroanilino)-1-phenylethanol is sourced from PubChem (CID 66111249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).