N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline

C14H11BrClFN2O2 — CID 82775391

IUPACN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyFUFMRYMFGWVOLJ-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.32
Rot. Bonds4

About N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline

N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 82775391) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID82775391
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3
InChIKeyFUFMRYMFGWVOLJ-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

5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
4-[1-(4-bromo-2-chlorophenyl)ethylamino]-3-nitrophenol
CID 82775828
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
4-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-fluoro-2-nitroaniline
CID 55068011
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (CID 82775391) is N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is CC(Nc1cc(F)ccc1[N+](=O)[O-])c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is FUFMRYMFGWVOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-8(11-4-2-9(15)6-12(11)16)18-13-7-10(17)3-5-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-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-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 82775391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).