N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline

C14H13FN2O3 — CID 792668

IUPACN-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14-7-6-11(17(18)19)8-13(14)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3
InChIKeyOWMBLVHRLHTFFY-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.35
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline

N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 792668) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
PubChem CID792668
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC NameN-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-20-14-7-6-11(17(18)19)8-13(14)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3
InChIKeyOWMBLVHRLHTFFY-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.35
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-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(3-chloro-2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 114487380
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356
2,5-difluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212590
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
2-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
CID 4743352
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline (CID 792668) is N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is OWMBLVHRLHTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-14-7-6-11(17(18)19)8-13(14)16-9-10-4-2-3-5-12(10)15/h2-8,16H,9H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline?
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 276.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 792668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).