N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline

C14H11BrF2N2O2 — CID 43725182

IUPACN-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1cccc(Br)c1
InChIInChI=1S/C14H11BrF2N2O2/c1-8(9-3-2-4-10(15)5-9)18-13-7-14(19(20)21)12(17)6-11(13)16/h2-8,18H,1H3
InChIKeyICHOHMGFFFWKNC-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.81
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline

N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline (PubChem CID 43725182) has the molecular formula C14H11BrF2N2O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
PubChem CID43725182
Molecular FormulaC14H11BrF2N2O2
Molecular Weight357.15 g/mol
Exact Mass356.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline
SMILESCC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1cccc(Br)c1
InChIInChI=1S/C14H11BrF2N2O2/c1-8(9-3-2-4-10(15)5-9)18-13-7-14(19(20)21)12(17)6-11(13)16/h2-8,18H,1H3
InChIKeyICHOHMGFFFWKNC-UHFFFAOYSA-N
XLogP4.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.81
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-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
2,4-difluoro-5-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43725169
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067
2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43736577

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline (CID 43725182) is N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline is CC(Nc1cc([N+](=O)[O-])c(F)cc1F)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is ICHOHMGFFFWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O2/c1-8(9-3-2-4-10(15)5-9)18-13-7-14(19(20)21)12(17)6-11(13)16/h2-8,18H,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline?
N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 357.15 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 43725182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).