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

C13H10F2N2O3 — CID 107694527

IUPAC4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cc(F)ccc1O
InChIInChI=1S/C13H10F2N2O3/c14-9-2-4-13(18)8(5-9)7-16-11-6-10(15)1-3-12(11)17(19)20/h1-6,16,18H,7H2
InChIKeyAEPGCVUXRKYTGO-UHFFFAOYSA-N
MW280.23 g/mol
LogP3.19
Rot. Bonds4

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

4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol (PubChem CID 107694527) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
PubChem CID107694527
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(F)cc1NCc1cc(F)ccc1O
InChIInChI=1S/C13H10F2N2O3/c14-9-2-4-13(18)8(5-9)7-16-11-6-10(15)1-3-12(11)17(19)20/h1-6,16,18H,7H2
InChIKeyAEPGCVUXRKYTGO-UHFFFAOYSA-N
XLogP3.19
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol (CID 107694527) is 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(F)cc1NCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol?
The InChIKey is AEPGCVUXRKYTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-9-2-4-13(18)8(5-9)7-16-11-6-10(15)1-3-12(11)17(19)20/h1-6,16,18H,7H2.
What are the key properties of 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol?
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol has a molecular weight of 280.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 107694527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).