4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol

C14H13FN2O4 — CID 784212

IUPAC4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CNc2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O4/c1-21-13-6-9(5-12(14(13)18)17(19)20)8-16-11-4-2-3-10(15)7-11/h2-7,16,18H,8H2,1H3
InChIKeyRSJDWXJXFZFSNA-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.06
Rot. Bonds5

About 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol

4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol (PubChem CID 784212) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol
PubChem CID784212
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(CNc2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O4/c1-21-13-6-9(5-12(14(13)18)17(19)20)8-16-11-4-2-3-10(15)7-11/h2-7,16,18H,8H2,1H3
InChIKeyRSJDWXJXFZFSNA-UHFFFAOYSA-N
XLogP3.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol (CID 784212) is 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol is COc1cc(CNc2cccc(F)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol?
The InChIKey is RSJDWXJXFZFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-21-13-6-9(5-12(14(13)18)17(19)20)8-16-11-4-2-3-10(15)7-11/h2-7,16,18H,8H2,1H3.
What are the key properties of 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol?
4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol has a molecular weight of 292.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoroanilino)methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 784212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).