2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol

C14H12F2N2O3 — CID 115951355

IUPAC2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc([N+](=O)[O-])c(F)cc2F)c1O
InChIInChI=1S/C14H12F2N2O3/c1-8-3-2-4-9(14(8)19)7-17-12-6-13(18(20)21)11(16)5-10(12)15/h2-6,17,19H,7H2,1H3
InChIKeyYFAPOZNGANOETK-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.50
Rot. Bonds4

About 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol

2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol (PubChem CID 115951355) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
PubChem CID115951355
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc([N+](=O)[O-])c(F)cc2F)c1O
InChIInChI=1S/C14H12F2N2O3/c1-8-3-2-4-9(14(8)19)7-17-12-6-13(18(20)21)11(16)5-10(12)15/h2-6,17,19H,7H2,1H3
InChIKeyYFAPOZNGANOETK-UHFFFAOYSA-N
XLogP3.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.50
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

2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126
2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol (CID 115951355) is 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol is Cc1cccc(CNc2cc([N+](=O)[O-])c(F)cc2F)c1O.
What is the InChIKey of 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol?
The InChIKey is YFAPOZNGANOETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8-3-2-4-9(14(8)19)7-17-12-6-13(18(20)21)11(16)5-10(12)15/h2-6,17,19H,7H2,1H3.
What are the key properties of 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol?
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol has a molecular weight of 294.26 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol is sourced from PubChem (CID 115951355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).