4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol

C13H11FN2O4 — CID 43719100

IUPAC4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(F)c(NCc2ccc(O)cc2O)c1
InChIInChI=1S/C13H11FN2O4/c14-11-4-2-9(16(19)20)5-12(11)15-7-8-1-3-10(17)6-13(8)18/h1-6,15,17-18H,7H2
InChIKeyYCCDJMNAPARTDM-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.76
Rot. Bonds4

About 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol

4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol (PubChem CID 43719100) has the molecular formula C13H11FN2O4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
PubChem CID43719100
Molecular FormulaC13H11FN2O4
Molecular Weight278.24 g/mol
Exact Mass278.07
IUPAC Name4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
SMILESO=[N+]([O-])c1ccc(F)c(NCc2ccc(O)cc2O)c1
InChIInChI=1S/C13H11FN2O4/c14-11-4-2-9(16(19)20)5-12(11)15-7-8-1-3-10(17)6-13(8)18/h1-6,15,17-18H,7H2
InChIKeyYCCDJMNAPARTDM-UHFFFAOYSA-N
XLogP2.76
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.76
H-Bond Donors ≤ 53
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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Related Compounds

2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
N-[(2,6-difluorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719047
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
5-methoxy-2-[(2-methyl-5-nitroanilino)methyl]phenol
CID 61261387
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730942
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol (CID 43719100) is 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol is O=[N+]([O-])c1ccc(F)c(NCc2ccc(O)cc2O)c1.
What is the InChIKey of 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol?
The InChIKey is YCCDJMNAPARTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4/c14-11-4-2-9(16(19)20)5-12(11)15-7-8-1-3-10(17)6-13(8)18/h1-6,15,17-18H,7H2.
What are the key properties of 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol?
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol has a molecular weight of 278.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43719100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).