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

C14H11BrClFN2O2 — CID 66110274

IUPAC4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(9-4-2-3-5-11(9)16)18-13-7-12(17)10(15)6-14(13)19(20)21/h2-8,18H,1H3
InChIKeyAUNCKDDLCMGJND-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.32
Rot. Bonds4

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

4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (PubChem CID 66110274) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
PubChem CID66110274
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC Name4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
SMILESCC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H11BrClFN2O2/c1-8(9-4-2-3-5-11(9)16)18-13-7-12(17)10(15)6-14(13)19(20)21/h2-8,18H,1H3
InChIKeyAUNCKDDLCMGJND-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

4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9185401
5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
4-bromo-5-fluoro-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 66112428
N-[1-(2-chlorophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66093276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline (CID 66110274) is 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is CC(Nc1cc(F)c(Br)cc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
The InChIKey is AUNCKDDLCMGJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c1-8(9-4-2-3-5-11(9)16)18-13-7-12(17)10(15)6-14(13)19(20)21/h2-8,18H,1H3.
What are the key properties of 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline?
4-bromo-N-[1-(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 4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66110274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).