N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline

C15H14F2N2O2 — CID 81306539

IUPACN-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCc1ccc(C)c(CNc2c(F)cc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-4-10(2)11(5-9)8-18-15-13(17)6-12(16)7-14(15)19(20)21/h3-7,18H,8H2,1-2H3
InChIKeyLBBOKWAPGJBWIY-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.10
Rot. Bonds4

About N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline

N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 81306539) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID81306539
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESCc1ccc(C)c(CNc2c(F)cc(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-4-10(2)11(5-9)8-18-15-13(17)6-12(16)7-14(15)19(20)21/h3-7,18H,8H2,1-2H3
InChIKeyLBBOKWAPGJBWIY-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline (CID 81306539) is N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline is Cc1ccc(C)c(CNc2c(F)cc(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is LBBOKWAPGJBWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-3-4-10(2)11(5-9)8-18-15-13(17)6-12(16)7-14(15)19(20)21/h3-7,18H,8H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline?
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81306539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).