2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol

C14H13FN2O3 — CID 115951747

IUPAC2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O3/c1-9-3-2-4-10(14(9)18)8-16-12-7-11(15)5-6-13(12)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyJSFZUZXKHJLRKQ-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.36
Rot. Bonds4

About 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol

2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol (PubChem CID 115951747) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
PubChem CID115951747
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H13FN2O3/c1-9-3-2-4-10(14(9)18)8-16-12-7-11(15)5-6-13(12)17(19)20/h2-7,16,18H,8H2,1H3
InChIKeyJSFZUZXKHJLRKQ-UHFFFAOYSA-N
XLogP3.36
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.36
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-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol (CID 115951747) is 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol is Cc1cccc(CNc2cc(F)ccc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol?
The InChIKey is JSFZUZXKHJLRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-3-2-4-10(14(9)18)8-16-12-7-11(15)5-6-13(12)17(19)20/h2-7,16,18H,8H2,1H3.
What are the key properties of 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol?
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol has a molecular weight of 276.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol is sourced from PubChem (CID 115951747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).