5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline

C15H14BrFN2O2 — CID 107592138

IUPAC5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(F)c(Br)cc1NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10-8-13(17)12(16)9-14(10)18-7-6-11-4-2-3-5-15(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBDVRTZOXXGTFAG-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.46
Rot. Bonds5

About 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline

5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 107592138) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID107592138
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCc1cc(F)c(Br)cc1NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrFN2O2/c1-10-8-13(17)12(16)9-14(10)18-7-6-11-4-2-3-5-15(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBDVRTZOXXGTFAG-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.46
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

3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
2,4-dimethyl-5-methylsulfonyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 142578232
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63490060
5-bromo-4-fluoro-N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylaniline
CID 107591900
N-[2-(2-fluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 62589948
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
2-N,2-N-dimethyl-1-N-[2-(2-nitrophenyl)ethyl]benzene-1,2-diamine
CID 106759841

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline (CID 107592138) is 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline is Cc1cc(F)c(Br)cc1NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is BDVRTZOXXGTFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-10-8-13(17)12(16)9-14(10)18-7-6-11-4-2-3-5-15(11)19(20)21/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline?
5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 353.19 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-methyl-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107592138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).