2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline

C11H14F2N2O3 — CID 103828455

IUPAC2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
SMILESCOCCCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14F2N2O3/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyXWSUOYBJPVAUNV-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.71
Rot. Bonds7

About 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline

2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline (PubChem CID 103828455) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
PubChem CID103828455
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
SMILESCOCCCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H14F2N2O3/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3
InChIKeyXWSUOYBJPVAUNV-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
CID 103297310
2,6-difluoro-N-(4-imidazol-1-ylbutyl)-4-nitroaniline
CID 103946568
2-N-ethyl-6-N-(3-methoxypropyl)-4-nitropyridine-2,6-diamine
CID 114071057

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline?
The IUPAC name of 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline (CID 103828455) is 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline.
What is the SMILES notation for 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline?
The canonical SMILES for 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline is COCCCCNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline?
The InChIKey is XWSUOYBJPVAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-18-5-3-2-4-14-11-9(12)6-8(15(16)17)7-10(11)13/h6-7,14H,2-5H2,1H3.
What are the key properties of 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline?
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline has a molecular weight of 260.24 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline is sourced from PubChem (CID 103828455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).