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

C13H8F4N2O2 — CID 43725093

IUPACN-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(F)cc2F)c(F)cc1F
InChIInChI=1S/C13H8F4N2O2/c14-8-2-1-7(9(15)3-8)6-18-12-5-13(19(20)21)11(17)4-10(12)16/h1-5,18H,6H2
InChIKeyWIDJLCNGMBDSKU-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.76
Rot. Bonds4

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

N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline (PubChem CID 43725093) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
PubChem CID43725093
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(F)cc2F)c(F)cc1F
InChIInChI=1S/C13H8F4N2O2/c14-8-2-1-7(9(15)3-8)6-18-12-5-13(19(20)21)11(17)4-10(12)16/h1-5,18H,6H2
InChIKeyWIDJLCNGMBDSKU-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.76
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-[(2,4-difluorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43719245
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-fluoroaniline
CID 43762235
N-[(2,4-difluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918502
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline (CID 43725093) is N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(F)cc2F)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is WIDJLCNGMBDSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c14-8-2-1-7(9(15)3-8)6-18-12-5-13(19(20)21)11(17)4-10(12)16/h1-5,18H,6H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline?
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 300.21 g/mol, XLogP of 3.76, 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]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 43725093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).