N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline

C15H15FN2O3 — CID 18512135

IUPACN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
SMILESCOc1ccc(CNc2cccc([N+](=O)[O-])c2C)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10-14(4-3-5-15(10)18(19)20)17-9-11-6-7-12(21-2)8-13(11)16/h3-8,17H,9H2,1-2H3
InChIKeyAHTPEMRCLLYEPZ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.66
Rot. Bonds5

About N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline

N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline (PubChem CID 18512135) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
PubChem CID18512135
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC NameN-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
SMILESCOc1ccc(CNc2cccc([N+](=O)[O-])c2C)c(F)c1
InChIInChI=1S/C15H15FN2O3/c1-10-14(4-3-5-15(10)18(19)20)17-9-11-6-7-12(21-2)8-13(11)16/h3-8,17H,9H2,1-2H3
InChIKeyAHTPEMRCLLYEPZ-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

4-methoxy-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 62872795
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
2-bromo-3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 103478952
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline (CID 18512135) is N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline is COc1ccc(CNc2cccc([N+](=O)[O-])c2C)c(F)c1.
What is the InChIKey of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
The InChIKey is AHTPEMRCLLYEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-14(4-3-5-15(10)18(19)20)17-9-11-6-7-12(21-2)8-13(11)16/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline?
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 18512135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).