2-fluoro-4-[(4-nitroanilino)methyl]phenol

C13H11FN2O3 — CID 83325465

IUPAC2-fluoro-4-[(4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C13H11FN2O3/c14-12-7-9(1-6-13(12)17)8-15-10-2-4-11(5-3-10)16(18)19/h1-7,15,17H,8H2
InChIKeyNKRNKBJRUAXSCH-UHFFFAOYSA-N
MW262.24 g/mol
LogP3.05
Rot. Bonds4

About 2-fluoro-4-[(4-nitroanilino)methyl]phenol

2-fluoro-4-[(4-nitroanilino)methyl]phenol (PubChem CID 83325465) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-fluoro-4-[(4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[(4-nitroanilino)methyl]phenol
PubChem CID83325465
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name2-fluoro-4-[(4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2ccc(O)c(F)c2)cc1
InChIInChI=1S/C13H11FN2O3/c14-12-7-9(1-6-13(12)17)8-15-10-2-4-11(5-3-10)16(18)19/h1-7,15,17H,8H2
InChIKeyNKRNKBJRUAXSCH-UHFFFAOYSA-N
XLogP3.05
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
2-fluoro-4-[(4-methylsulfonylanilino)methyl]phenol
CID 107685275
4-[(4-ethylsulfonylanilino)methyl]-2-fluorophenol
CID 107685446
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-nitroanilino)methyl]phenol?
The IUPAC name of 2-fluoro-4-[(4-nitroanilino)methyl]phenol (CID 83325465) is 2-fluoro-4-[(4-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[(4-nitroanilino)methyl]phenol?
The canonical SMILES for 2-fluoro-4-[(4-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(NCc2ccc(O)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[(4-nitroanilino)methyl]phenol?
The InChIKey is NKRNKBJRUAXSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-12-7-9(1-6-13(12)17)8-15-10-2-4-11(5-3-10)16(18)19/h1-7,15,17H,8H2.
What are the key properties of 2-fluoro-4-[(4-nitroanilino)methyl]phenol?
2-fluoro-4-[(4-nitroanilino)methyl]phenol has a molecular weight of 262.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-nitroanilino)methyl]phenol is sourced from PubChem (CID 83325465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).