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

C13H11F2N3O2 — CID 81312042

IUPAC2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H11F2N3O2/c1-8-2-3-10(16-6-8)7-17-13-11(15)4-9(14)5-12(13)18(19)20/h2-6,17H,7H2,1H3
InChIKeyXHMPFZKRZFZBLH-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.19
Rot. Bonds4

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

2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline (PubChem CID 81312042) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
PubChem CID81312042
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline
SMILESCc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C13H11F2N3O2/c1-8-2-3-10(16-6-8)7-17-13-11(15)4-9(14)5-12(13)18(19)20/h2-6,17H,7H2,1H3
InChIKeyXHMPFZKRZFZBLH-UHFFFAOYSA-N
XLogP3.19
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,5-dimethylphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81306539
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
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-[(4-chloro-3-fluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 81305265
2,4-difluoro-6-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 81305601
2-fluoro-5-methyl-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312960
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-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline (CID 81312042) is 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline is Cc1ccc(CNc2c(F)cc(F)cc2[N+](=O)[O-])nc1.
What is the InChIKey of 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline?
The InChIKey is XHMPFZKRZFZBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-8-2-3-10(16-6-8)7-17-13-11(15)4-9(14)5-12(13)18(19)20/h2-6,17H,7H2,1H3.
What are the key properties of 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline?
2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline has a molecular weight of 279.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(5-methyl-2-pyridinyl)methyl]-6-nitroaniline is sourced from PubChem (CID 81312042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).