5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol

C14H13FN2O4 — CID 60964784

IUPAC5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2F)cc1O
InChIInChI=1S/C14H13FN2O4/c1-21-14-5-2-9(6-13(14)18)8-16-12-4-3-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3
InChIKeyKSAIPBYWORKADT-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.06
Rot. Bonds5

About 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol

5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol (PubChem CID 60964784) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
PubChem CID60964784
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2F)cc1O
InChIInChI=1S/C14H13FN2O4/c1-21-14-5-2-9(6-13(14)18)8-16-12-4-3-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3
InChIKeyKSAIPBYWORKADT-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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Related Compounds

2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-methoxy-5-[(2,4,6-trifluoroanilino)methyl]phenol
CID 58752919
2-methoxy-5-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810508
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol?
The IUPAC name of 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol (CID 60964784) is 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol is COc1ccc(CNc2ccc([N+](=O)[O-])cc2F)cc1O.
What is the InChIKey of 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol?
The InChIKey is KSAIPBYWORKADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-21-14-5-2-9(6-13(14)18)8-16-12-4-3-10(17(19)20)7-11(12)15/h2-7,16,18H,8H2,1H3.
What are the key properties of 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol?
5-[(2-fluoro-4-nitroanilino)methyl]-2-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 5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol is sourced from PubChem (CID 60964784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).