2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol

C13H10ClFN2O3 — CID 115951767

IUPAC2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(F)c2O)cc1Cl
InChIInChI=1S/C13H10ClFN2O3/c14-10-6-9(4-5-12(10)17(19)20)16-7-8-2-1-3-11(15)13(8)18/h1-6,16,18H,7H2
InChIKeyBCXVIYZTFIEZCG-UHFFFAOYSA-N
MW296.69 g/mol
LogP3.70
Rot. Bonds4

About 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol

2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol (PubChem CID 115951767) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
PubChem CID115951767
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(F)c2O)cc1Cl
InChIInChI=1S/C13H10ClFN2O3/c14-10-6-9(4-5-12(10)17(19)20)16-7-8-2-1-3-11(15)13(8)18/h1-6,16,18H,7H2
InChIKeyBCXVIYZTFIEZCG-UHFFFAOYSA-N
XLogP3.70
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 53.70
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

4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
2-chloro-4-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951437
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
2-chloro-5-[(3-fluoro-2-hydroxyphenyl)methylamino]-N-methylbenzamide
CID 115951601
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730625
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol (CID 115951767) is 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol is O=[N+]([O-])c1ccc(NCc2cccc(F)c2O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol?
The InChIKey is BCXVIYZTFIEZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-10-6-9(4-5-12(10)17(19)20)16-7-8-2-1-3-11(15)13(8)18/h1-6,16,18H,7H2.
What are the key properties of 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol?
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol has a molecular weight of 296.69 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol is sourced from PubChem (CID 115951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).