N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline

C13H8F4N2O2 — CID 106528437

IUPACN-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H8F4N2O2/c14-8-1-7(2-9(15)3-8)6-18-13-11(17)4-10(16)5-12(13)19(20)21/h1-5,18H,6H2
InChIKeyUZKCTGJFXATWMO-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.76
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline

N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline (PubChem CID 106528437) has the molecular formula C13H8F4N2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
PubChem CID106528437
Molecular FormulaC13H8F4N2O2
Molecular Weight300.21 g/mol
Exact Mass300.05
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCc1cc(F)cc(F)c1
InChIInChI=1S/C13H8F4N2O2/c14-8-1-7(2-9(15)3-8)6-18-13-11(17)4-10(16)5-12(13)19(20)21/h1-5,18H,6H2
InChIKeyUZKCTGJFXATWMO-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

2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
CID 81312042
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline (CID 106528437) is N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline is O=[N+]([O-])c1cc(F)cc(F)c1NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
The InChIKey is UZKCTGJFXATWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O2/c14-8-1-7(2-9(15)3-8)6-18-13-11(17)4-10(16)5-12(13)19(20)21/h1-5,18H,6H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline?
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-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-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 106528437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).