N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline

C14H11BrClFN2O2 — CID 82962942

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1cc(Br)ccc1F
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-6-9(15)2-4-13(11)17)18-10-3-5-14(19(20)21)12(16)7-10/h2-8,18H,1H3
InChIKeyBXJRUUJZTWZAIJ-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.32
Rot. Bonds4

About N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline

N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline (PubChem CID 82962942) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
PubChem CID82962942
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1cc(Br)ccc1F
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-6-9(15)2-4-13(11)17)18-10-3-5-14(19(20)21)12(16)7-10/h2-8,18H,1H3
InChIKeyBXJRUUJZTWZAIJ-UHFFFAOYSA-N
XLogP5.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.32
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'}

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Related Compounds

3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 82964329
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
3-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 82864957
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline (CID 82962942) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(Cl)c1)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline?
The InChIKey is BXJRUUJZTWZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-8(11-6-9(15)2-4-13(11)17)18-10-3-5-14(19(20)21)12(16)7-10/h2-8,18H,1H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline has a molecular weight of 373.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline is sourced from PubChem (CID 82962942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).