2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline

C11H14F2N2O3 — CID 81310950

IUPAC2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
SMILESCCC(COC)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-3-8(6-18-2)14-11-9(13)4-7(12)5-10(11)15(16)17/h4-5,8,14H,3,6H2,1-2H3
InChIKeyABBUJRONUJLCSG-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.71
Rot. Bonds6

About 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline

2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline (PubChem CID 81310950) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
PubChem CID81310950
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
SMILESCCC(COC)Nc1c(F)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-3-8(6-18-2)14-11-9(13)4-7(12)5-10(11)15(16)17/h4-5,8,14H,3,6H2,1-2H3
InChIKeyABBUJRONUJLCSG-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
1-cyano-N-(2,4-difluoro-6-nitrophenyl)propane-1-sulfonamide
CID 107857437
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 103390453
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
CID 81304397
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
2,5-difluoro-N-(1-methoxypentan-2-yl)-3-nitrobenzamide
CID 107122109

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline (CID 81310950) is 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline is CCC(COC)Nc1c(F)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
The InChIKey is ABBUJRONUJLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-3-8(6-18-2)14-11-9(13)4-7(12)5-10(11)15(16)17/h4-5,8,14H,3,6H2,1-2H3.
What are the key properties of 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline?
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline has a molecular weight of 260.24 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline is sourced from PubChem (CID 81310950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).