N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline

C14H12F2N2O2 — CID 78918502

IUPACN-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCc1ccc(F)cc1F
InChIInChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(18(19)20)14(9)17-8-10-5-6-11(15)7-12(10)16/h2-7,17H,8H2,1H3
InChIKeyNVDJROATNROJEB-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.79
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline

N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline (PubChem CID 78918502) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
PubChem CID78918502
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCc1ccc(F)cc1F
InChIInChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(18(19)20)14(9)17-8-10-5-6-11(15)7-12(10)16/h2-7,17H,8H2,1H3
InChIKeyNVDJROATNROJEB-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'}

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Related Compounds

N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551329

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline (CID 78918502) is N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline?
The InChIKey is NVDJROATNROJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-9-3-2-4-13(18(19)20)14(9)17-8-10-5-6-11(15)7-12(10)16/h2-7,17H,8H2,1H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline?
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-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-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 78918502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).