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

C15H14BrFN2O2 — CID 82963677

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1c(NC(C)c2cc(Br)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)12-8-11(16)6-7-13(12)17/h3-8,10,18H,1-2H3
InChIKeyQHIXDUULSTXELZ-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.98
Rot. Bonds4

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

N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline (PubChem CID 82963677) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
PubChem CID82963677
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
SMILESCc1c(NC(C)c2cc(Br)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)12-8-11(16)6-7-13(12)17/h3-8,10,18H,1-2H3
InChIKeyQHIXDUULSTXELZ-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-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-chloro-4-nitroaniline
CID 82962942
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
CID 43719688
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
CID 82962732
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoro-4-methylaniline
CID 82964740
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline (CID 82963677) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline is Cc1c(NC(C)c2cc(Br)ccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline?
The InChIKey is QHIXDUULSTXELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-9-14(4-3-5-15(9)19(20)21)18-10(2)12-8-11(16)6-7-13(12)17/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-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-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 82963677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).