methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate

C16H15FN2O4 — CID 133449540

IUPACmethyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H15FN2O4/c1-10-7-13(19(21)22)4-6-15(10)18-9-12-8-11(16(20)23-2)3-5-14(12)17/h3-8,18H,9H2,1-2H3
InChIKeyXZOMTOYGEDGQAC-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.44
Rot. Bonds5

About methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate

methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate (PubChem CID 133449540) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
PubChem CID133449540
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H15FN2O4/c1-10-7-13(19(21)22)4-6-15(10)18-9-12-8-11(16(20)23-2)3-5-14(12)17/h3-8,18H,9H2,1-2H3
InChIKeyXZOMTOYGEDGQAC-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.44
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

methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
methyl 4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfamoyl]benzoate
CID 47946297
methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 24662260
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
CID 17367872
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
CID 133449606
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate (CID 133449540) is methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate is COC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate?
The InChIKey is XZOMTOYGEDGQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-10-7-13(19(21)22)4-6-15(10)18-9-12-8-11(16(20)23-2)3-5-14(12)17/h3-8,18H,9H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate?
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate has a molecular weight of 318.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate is sourced from PubChem (CID 133449540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).