4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline

C16H17FN2O4 — CID 133360961

IUPAC4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2cc(OC)c(F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H17FN2O4/c1-10-6-11(4-5-15(10)22-2)9-18-13-8-16(23-3)12(17)7-14(13)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyVMAFCRKTYUNMAS-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.67
Rot. Bonds6

About 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline

4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline (PubChem CID 133360961) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
PubChem CID133360961
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
SMILESCOc1ccc(CNc2cc(OC)c(F)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H17FN2O4/c1-10-6-11(4-5-15(10)22-2)9-18-13-8-16(23-3)12(17)7-14(13)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyVMAFCRKTYUNMAS-UHFFFAOYSA-N
XLogP3.67
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
4-fluoro-5-methoxy-2-nitro-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]aniline
CID 133374159
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
N-[(2-ethoxyphenyl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360040

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline (CID 133360961) is 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline is COc1ccc(CNc2cc(OC)c(F)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline?
The InChIKey is VMAFCRKTYUNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-10-6-11(4-5-15(10)22-2)9-18-13-8-16(23-3)12(17)7-14(13)19(20)21/h4-8,18H,9H2,1-3H3.
What are the key properties of 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline?
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline has a molecular weight of 320.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 133360961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).