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

C13H11F2N3O2 — CID 103828478

IUPAC2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C13H11F2N3O2/c1-8-3-2-4-9(17-8)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h2-6,16H,7H2,1H3
InChIKeyVHHHZHLPHSWCML-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.19
Rot. Bonds4

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

2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (PubChem CID 103828478) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
PubChem CID103828478
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C13H11F2N3O2/c1-8-3-2-4-9(17-8)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h2-6,16H,7H2,1H3
InChIKeyVHHHZHLPHSWCML-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-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 63735296
2,3,5,6-tetrafluoro-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 107644377
2,6-difluoro-4-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832701
N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 102180294
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927
N-[(6-methyl-2-pyridinyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 115002821
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
4-bromo-2,6-dichloro-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79266900
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
3-fluoro-4-[(6-methyl-2-pyridinyl)methylamino]benzoic acid
CID 62711146
3,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79267863

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (CID 103828478) is 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is Cc1cccc(CNc2c(F)cc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is VHHHZHLPHSWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-8-3-2-4-9(17-8)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h2-6,16H,7H2,1H3.
What are the key properties of 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-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 2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 103828478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).