4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol

C13H9ClF2N2O3 — CID 79882238

IUPAC4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H9ClF2N2O3/c14-8-1-2-11(12(5-8)18(20)21)17-6-7-3-9(15)13(19)10(16)4-7/h1-5,17,19H,6H2
InChIKeyQICIGBRPTUZTRN-UHFFFAOYSA-N
MW314.68 g/mol
LogP3.84
Rot. Bonds4

About 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol

4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol (PubChem CID 79882238) has the molecular formula C13H9ClF2N2O3 and a molecular weight of 314.68 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
PubChem CID79882238
Molecular FormulaC13H9ClF2N2O3
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H9ClF2N2O3/c14-8-1-2-11(12(5-8)18(20)21)17-6-7-3-9(15)13(19)10(16)4-7/h1-5,17,19H,6H2
InChIKeyQICIGBRPTUZTRN-UHFFFAOYSA-N
XLogP3.84
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 53.84
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

2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol (CID 79882238) is 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol is O=[N+]([O-])c1cc(Cl)ccc1NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol?
The InChIKey is QICIGBRPTUZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O3/c14-8-1-2-11(12(5-8)18(20)21)17-6-7-3-9(15)13(19)10(16)4-7/h1-5,17,19H,6H2.
What are the key properties of 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol?
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol has a molecular weight of 314.68 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 79882238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).