2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol

C13H9F3N2O3 — CID 79882230

IUPAC2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H9F3N2O3/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
InChIKeyZSQMRFHTPIABLE-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.33
Rot. Bonds4

About 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol

2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol (PubChem CID 79882230) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
PubChem CID79882230
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C13H9F3N2O3/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
InChIKeyZSQMRFHTPIABLE-UHFFFAOYSA-N
XLogP3.33
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.33
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

4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
2,6-difluoro-4-[(4-fluoro-3-nitroanilino)methyl]phenol
CID 79882745
2,6-difluoro-4-[(2-fluoro-6-nitroanilino)methyl]phenol
CID 81305609
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol (CID 79882230) is 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(F)ccc1NCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol?
The InChIKey is ZSQMRFHTPIABLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/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 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol?
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol has a molecular weight of 298.22 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 79882230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).