N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline

C15H15FN2O3 — CID 43785484

IUPACN-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(C(C)Nc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10(12-8-7-11(21-2)9-13(12)16)17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyDYUOWDCRAQKJOW-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.92
Rot. Bonds5

About N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline

N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline (PubChem CID 43785484) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
PubChem CID43785484
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(C(C)Nc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10(12-8-7-11(21-2)9-13(12)16)17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyDYUOWDCRAQKJOW-UHFFFAOYSA-N
XLogP3.92
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-ethyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43764537
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846
4-methoxy-2-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 62867174
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-nitroaniline
CID 43785497
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
5-methoxy-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79034312
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
2-chloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-4-iodoaniline
CID 43788791
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline?
The IUPAC name of N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline (CID 43785484) is N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline is COc1ccc(C(C)Nc2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline?
The InChIKey is DYUOWDCRAQKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10(12-8-7-11(21-2)9-13(12)16)17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline?
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43785484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).