1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine

C16H16F3N3O2 — CID 133314758

IUPAC1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C16H16F3N3O2/c1-21(2)14(15-10(17)5-3-6-11(15)18)9-20-13-8-4-7-12(19)16(13)22(23)24/h3-8,14,20H,9H2,1-2H3
InChIKeyPUMPOBDRLKCVSO-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.73
Rot. Bonds6

About 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine

1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 133314758) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID133314758
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C16H16F3N3O2/c1-21(2)14(15-10(17)5-3-6-11(15)18)9-20-13-8-4-7-12(19)16(13)22(23)24/h3-8,14,20H,9H2,1-2H3
InChIKeyPUMPOBDRLKCVSO-UHFFFAOYSA-N
XLogP3.73
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.73
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

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CID 60578967
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CID 64541514
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
1-(3,5-dichlorophenyl)-2-(3-fluoro-2-nitroanilino)ethanol
CID 133308203

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine (CID 133314758) is 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is PUMPOBDRLKCVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-21(2)14(15-10(17)5-3-6-11(15)18)9-20-13-8-4-7-12(19)16(13)22(23)24/h3-8,14,20H,9H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine?
1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 339.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 133314758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).