2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline

C12H16F2N2O2 — CID 114281571

IUPAC2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)N(C)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-4-8(5-2)15(3)12-10(16(17)18)7-6-9(13)11(12)14/h6-8H,4-5H2,1-3H3
InChIKeyQKKZWYZPMYMOAM-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.50
Rot. Bonds5

About 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline

2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline (PubChem CID 114281571) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
PubChem CID114281571
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline
SMILESCCC(CC)N(C)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-4-8(5-2)15(3)12-10(16(17)18)7-6-9(13)11(12)14/h6-8H,4-5H2,1-3H3
InChIKeyQKKZWYZPMYMOAM-UHFFFAOYSA-N
XLogP3.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

N'-(2,3-difluoro-6-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285828
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637
3-(N-ethyl-2,3-difluoro-6-nitroanilino)butanoic acid
CID 62828330
N-(2,3-difluoro-6-nitrophenyl)-N-ethylazetidin-3-amine
CID 66181559
methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
CID 62532501
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
N-(2,6-difluoro-3-nitrophenyl)-N-methylacetamide
CID 134413313
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227425
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline?
The IUPAC name of 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline (CID 114281571) is 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline.
What is the SMILES notation for 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline?
The canonical SMILES for 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline is CCC(CC)N(C)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline?
The InChIKey is QKKZWYZPMYMOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-4-8(5-2)15(3)12-10(16(17)18)7-6-9(13)11(12)14/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline?
2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline has a molecular weight of 258.27 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-methyl-6-nitro-N-pentan-3-ylaniline is sourced from PubChem (CID 114281571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).