2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline

C15H15FN2O3 — CID 81145796

IUPAC2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O3/c1-10-3-4-15(14(16)5-10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyOJMAJOZPKOREOY-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.66
Rot. Bonds5

About 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline

2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline (PubChem CID 81145796) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
PubChem CID81145796
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
SMILESCOc1cc(CNc2ccc(C)cc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15FN2O3/c1-10-3-4-15(14(16)5-10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3
InChIKeyOJMAJOZPKOREOY-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

2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
2-bromo-5-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107635886
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline (CID 81145796) is 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline is COc1cc(CNc2ccc(C)cc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is OJMAJOZPKOREOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-3-4-15(14(16)5-10)17-9-11-6-12(18(19)20)8-13(7-11)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline?
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline 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 2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 81145796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).