5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline

C14H13FN2O3 — CID 62377280

IUPAC5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-20-12-4-2-3-10(7-12)9-16-13-8-11(15)5-6-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyNLGXYFBIILGLNP-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.35
Rot. Bonds5

About 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline

5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (PubChem CID 62377280) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
PubChem CID62377280
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
SMILESCOc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-20-12-4-2-3-10(7-12)9-16-13-8-11(15)5-6-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyNLGXYFBIILGLNP-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

5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
CID 115526697
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749024
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483
2-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
CID 28878919
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline (CID 62377280) is 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is COc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
The InChIKey is NLGXYFBIILGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-12-4-2-3-10(7-12)9-16-13-8-11(15)5-6-14(13)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline?
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-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 5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 62377280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).