2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol

C15H15FN2O3 — CID 107694431

IUPAC2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
SMILESCc1cc(NCc2cc(F)ccc2O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H15FN2O3/c1-9-5-13(14(18(20)21)6-10(9)2)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyYVFNDQGRUHKIMY-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.67
Rot. Bonds4

About 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol

2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol (PubChem CID 107694431) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
PubChem CID107694431
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
SMILESCc1cc(NCc2cc(F)ccc2O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H15FN2O3/c1-9-5-13(14(18(20)21)6-10(9)2)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyYVFNDQGRUHKIMY-UHFFFAOYSA-N
XLogP3.67
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.67
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'}

Analyze 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
2-[(5-fluoro-2-nitroanilino)methyl]-6-methylphenol
CID 115951747
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol?
The IUPAC name of 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol (CID 107694431) is 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol?
The canonical SMILES for 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol is Cc1cc(NCc2cc(F)ccc2O)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol?
The InChIKey is YVFNDQGRUHKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-9-5-13(14(18(20)21)6-10(9)2)17-8-11-7-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol?
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol has a molecular weight of 290.29 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol is sourced from PubChem (CID 107694431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).