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

C14H12BrFN2O2 — CID 82963521

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O2/c1-9(11-7-6-10(15)8-12(11)16)17-13-4-2-3-5-14(13)18(19)20/h2-9,17H,1H3
InChIKeyHIOARASKLLKDTP-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.67
Rot. Bonds4

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

N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline (PubChem CID 82963521) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
PubChem CID82963521
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1F
InChIInChI=1S/C14H12BrFN2O2/c1-9(11-7-6-10(15)8-12(11)16)17-13-4-2-3-5-14(13)18(19)20/h2-9,17H,1H3
InChIKeyHIOARASKLLKDTP-UHFFFAOYSA-N
XLogP4.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.67
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-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43785484
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
5-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-nitroaniline
CID 60781803
5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
CID 65341957
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline (CID 82963521) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline is CC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline?
The InChIKey is HIOARASKLLKDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9(11-7-6-10(15)8-12(11)16)17-13-4-2-3-5-14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline has a molecular weight of 339.16 g/mol, XLogP of 4.67, 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-fluorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 82963521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).