2,6-difluoro-4-nitro-N-octan-4-ylaniline

C14H20F2N2O2 — CID 106026448

IUPAC2,6-difluoro-4-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20F2N2O2/c1-3-5-7-10(6-4-2)17-14-12(15)8-11(18(19)20)9-13(14)16/h8-10,17H,3-7H2,1-2H3
InChIKeyMALBYHJEWCIZHI-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.64
Rot. Bonds8

About 2,6-difluoro-4-nitro-N-octan-4-ylaniline

2,6-difluoro-4-nitro-N-octan-4-ylaniline (PubChem CID 106026448) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2,6-difluoro-4-nitro-N-octan-4-ylaniline.

Molecular Properties

Compound Name2,6-difluoro-4-nitro-N-octan-4-ylaniline
PubChem CID106026448
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name2,6-difluoro-4-nitro-N-octan-4-ylaniline
SMILESCCCCC(CCC)Nc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20F2N2O2/c1-3-5-7-10(6-4-2)17-14-12(15)8-11(18(19)20)9-13(14)16/h8-10,17H,3-7H2,1-2H3
InChIKeyMALBYHJEWCIZHI-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.64
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

2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
3-nitro-N-octan-4-ylaniline
CID 106026343
5-nitro-N-octan-4-ylpyrimidin-2-amine
CID 104626135
4-nitro-N-octan-4-ylpyridin-2-amine
CID 106026446
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
N-but-3-en-2-yl-2,6-difluoro-4-nitroaniline
CID 103828733
2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol
CID 71996045
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-nitro-N-octan-4-ylaniline?
The IUPAC name of 2,6-difluoro-4-nitro-N-octan-4-ylaniline (CID 106026448) is 2,6-difluoro-4-nitro-N-octan-4-ylaniline.
What is the SMILES notation for 2,6-difluoro-4-nitro-N-octan-4-ylaniline?
The canonical SMILES for 2,6-difluoro-4-nitro-N-octan-4-ylaniline is CCCCC(CCC)Nc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-4-nitro-N-octan-4-ylaniline?
The InChIKey is MALBYHJEWCIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-3-5-7-10(6-4-2)17-14-12(15)8-11(18(19)20)9-13(14)16/h8-10,17H,3-7H2,1-2H3.
What are the key properties of 2,6-difluoro-4-nitro-N-octan-4-ylaniline?
2,6-difluoro-4-nitro-N-octan-4-ylaniline has a molecular weight of 286.32 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-nitro-N-octan-4-ylaniline is sourced from PubChem (CID 106026448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).