4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol

C13H11FN2O5 — CID 107730625

IUPAC4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2O)ccc1F
InChIInChI=1S/C13H11FN2O5/c14-9-3-2-8(5-10(9)16(20)21)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2
InChIKeyMODJXPDUTXGORM-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.46
Rot. Bonds4

About 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol

4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol (PubChem CID 107730625) has the molecular formula C13H11FN2O5 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
PubChem CID107730625
Molecular FormulaC13H11FN2O5
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2O)ccc1F
InChIInChI=1S/C13H11FN2O5/c14-9-3-2-8(5-10(9)16(20)21)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2
InChIKeyMODJXPDUTXGORM-UHFFFAOYSA-N
XLogP2.46
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
6-ethyl-4-[(4-fluoro-3-nitroanilino)methyl]-7-hydroxychromen-2-one
CID 9346652
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
4-fluoro-3-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43719364
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
4-fluoro-N-(furan-3-ylmethyl)-3-nitroaniline
CID 55163988
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol (CID 107730625) is 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol is O=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2O)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol?
The InChIKey is MODJXPDUTXGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O5/c14-9-3-2-8(5-10(9)16(20)21)15-6-7-1-4-11(17)13(19)12(7)18/h1-5,15,17-19H,6H2.
What are the key properties of 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol?
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol has a molecular weight of 294.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).