2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol

C14H13FN2O4 — CID 677602

IUPAC2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C14H13FN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-10-5-6-11(15)12(7-10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyZGPKQJAKEQZFLZ-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.06
Rot. Bonds5

About 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol

2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol (PubChem CID 677602) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol
PubChem CID677602
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol
SMILESCOc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O
InChIInChI=1S/C14H13FN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-10-5-6-11(15)12(7-10)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyZGPKQJAKEQZFLZ-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol?
The IUPAC name of 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol (CID 677602) is 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol?
The canonical SMILES for 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol is COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O.
What is the InChIKey of 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol?
The InChIKey is ZGPKQJAKEQZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-21-13-4-2-3-9(14(13)18)8-16-10-5-6-11(15)12(7-10)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol?
2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol 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 2-[(4-fluoro-3-nitroanilino)methyl]-6-methoxyphenol is sourced from PubChem (CID 677602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).