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

C15H15FN2O3 — CID 43720078

IUPACN-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NC(C)c1ccccc1F
InChIInChI=1S/C15H15FN2O3/c1-10(12-5-3-4-6-13(12)16)17-14-8-7-11(18(19)20)9-15(14)21-2/h3-10,17H,1-2H3
InChIKeyXNYMCGJSJDJYGH-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.92
Rot. Bonds5

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

N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline (PubChem CID 43720078) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
PubChem CID43720078
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NC(C)c1ccccc1F
InChIInChI=1S/C15H15FN2O3/c1-10(12-5-3-4-6-13(12)16)17-14-8-7-11(18(19)20)9-15(14)21-2/h3-10,17H,1-2H3
InChIKeyXNYMCGJSJDJYGH-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-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
N-[1-(2-fluorophenyl)ethyl]-3-methyl-5-nitroaniline
CID 115981308
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922786
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline (CID 43720078) is N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NC(C)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline?
The InChIKey is XNYMCGJSJDJYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10(12-5-3-4-6-13(12)16)17-14-8-7-11(18(19)20)9-15(14)21-2/h3-10,17H,1-2H3.
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline?
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-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-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline is sourced from PubChem (CID 43720078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).