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

C15H13FN2O4 — CID 133449743

IUPACmethyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13FN2O4/c1-22-15(19)10-2-7-14(16)11(8-10)9-17-12-3-5-13(6-4-12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyDIQNEFNXCNTXKG-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.13
Rot. Bonds5

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

methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate (PubChem CID 133449743) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
PubChem CID133449743
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C15H13FN2O4/c1-22-15(19)10-2-7-14(16)11(8-10)9-17-12-3-5-13(6-4-12)18(20)21/h2-8,17H,9H2,1H3
InChIKeyDIQNEFNXCNTXKG-UHFFFAOYSA-N
XLogP3.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.13
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-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 4-[3-(4-nitroanilino)propoxy]benzoate
CID 14882823
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
1-(3-fluoro-4-methoxyphenyl)-2-(4-nitroanilino)ethanone
CID 110823681
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate (CID 133449743) is methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate is COC(=O)c1ccc(F)c(CNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate?
The InChIKey is DIQNEFNXCNTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c1-22-15(19)10-2-7-14(16)11(8-10)9-17-12-3-5-13(6-4-12)18(20)21/h2-8,17H,9H2,1H3.
What are the key properties of methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate?
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate has a molecular weight of 304.28 g/mol, XLogP of 3.13, 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-[(4-nitroanilino)methyl]benzoate is sourced from PubChem (CID 133449743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).