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

C15H14BrFN2O2 — CID 43785875

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN2O2/c1-9-7-12(19(20)21)4-6-15(9)18-10(2)11-3-5-14(17)13(16)8-11/h3-8,10,18H,1-2H3
InChIKeyPKUNGIGDBPXOME-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.98
Rot. Bonds4

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

N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 43785875) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
PubChem CID43785875
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN2O2/c1-9-7-12(19(20)21)4-6-15(9)18-10(2)11-3-5-14(17)13(16)8-11/h3-8,10,18H,1-2H3
InChIKeyPKUNGIGDBPXOME-UHFFFAOYSA-N
XLogP4.98
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.98
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

N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 54897980
2-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylaniline
CID 43757717
3-bromo-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 107951971
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-chloro-2-methylaniline
CID 43755252
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
2-chloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-nitroaniline
CID 43686195
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline (CID 43785875) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is PKUNGIGDBPXOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-9-7-12(19(20)21)4-6-15(9)18-10(2)11-3-5-14(17)13(16)8-11/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline has a molecular weight of 353.19 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 43785875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).