2,6-difluoro-3-(3-nitrophenyl)aniline

C12H8F2N2O2 — CID 165455760

IUPAC2,6-difluoro-3-(3-nitrophenyl)aniline
SMILESNc1c(F)ccc(-c2cccc([N+](=O)[O-])c2)c1F
InChIInChI=1S/C12H8F2N2O2/c13-10-5-4-9(11(14)12(10)15)7-2-1-3-8(6-7)16(17)18/h1-6H,15H2
InChIKeyYQNLLYUKSHEJPF-UHFFFAOYSA-N
MW250.20 g/mol
LogP3.12
Rot. Bonds2

About 2,6-difluoro-3-(3-nitrophenyl)aniline

2,6-difluoro-3-(3-nitrophenyl)aniline (PubChem CID 165455760) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-nitrophenyl)aniline.

Molecular Properties

Compound Name2,6-difluoro-3-(3-nitrophenyl)aniline
PubChem CID165455760
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Name2,6-difluoro-3-(3-nitrophenyl)aniline
SMILESNc1c(F)ccc(-c2cccc([N+](=O)[O-])c2)c1F
InChIInChI=1S/C12H8F2N2O2/c13-10-5-4-9(11(14)12(10)15)7-2-1-3-8(6-7)16(17)18/h1-6H,15H2
InChIKeyYQNLLYUKSHEJPF-UHFFFAOYSA-N
XLogP3.12
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2-[2-amino-3-(3-nitrophenyl)phenyl]ethanol
CID 154344655
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
(5S)-5-ethyl-3-[3-fluoro-4-(3-nitrophenyl)phenyl]-1,3-oxazolidin-2-one
CID 157350921
4-fluoro-1-(3-nitrophenyl)-2-[(E)-2-nitroprop-1-enyl]benzene
CID 172579003

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-nitrophenyl)aniline?
The IUPAC name of 2,6-difluoro-3-(3-nitrophenyl)aniline (CID 165455760) is 2,6-difluoro-3-(3-nitrophenyl)aniline.
What is the SMILES notation for 2,6-difluoro-3-(3-nitrophenyl)aniline?
The canonical SMILES for 2,6-difluoro-3-(3-nitrophenyl)aniline is Nc1c(F)ccc(-c2cccc([N+](=O)[O-])c2)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-nitrophenyl)aniline?
The InChIKey is YQNLLYUKSHEJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c13-10-5-4-9(11(14)12(10)15)7-2-1-3-8(6-7)16(17)18/h1-6H,15H2.
What are the key properties of 2,6-difluoro-3-(3-nitrophenyl)aniline?
2,6-difluoro-3-(3-nitrophenyl)aniline has a molecular weight of 250.20 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-nitrophenyl)aniline is sourced from PubChem (CID 165455760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).