N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline

C14H12F2N2O2 — CID 43425335

IUPACN-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-11(18(19)20)7-14(9)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3
InChIKeyBFJBPRGKVOMKCL-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline

N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline (PubChem CID 43425335) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
PubChem CID43425335
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N2O2/c1-9-2-4-11(18(19)20)7-14(9)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3
InChIKeyBFJBPRGKVOMKCL-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.79
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-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline 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

2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline (CID 43425335) is N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline?
The InChIKey is BFJBPRGKVOMKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-2-4-11(18(19)20)7-14(9)17-8-10-3-5-12(15)13(16)6-10/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline?
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline has a molecular weight of 278.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline is sourced from PubChem (CID 43425335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).