N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

C16H18FN3O2 — CID 60578967

IUPACN'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18FN3O2/c1-19(2)15(12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)16(14)20(21)22/h3-10,15,18H,11H2,1-2H3
InChIKeyFGYSIERBLJYSMW-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.45
Rot. Bonds6

About N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine

N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 60578967) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID60578967
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H18FN3O2/c1-19(2)15(12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)16(14)20(21)22/h3-10,15,18H,11H2,1-2H3
InChIKeyFGYSIERBLJYSMW-UHFFFAOYSA-N
XLogP3.45
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.45
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

1-(2,6-difluorophenyl)-N'-(3-fluoro-2-nitrophenyl)-N,N-dimethylethane-1,2-diamine
CID 133314758
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514
2-(3-fluoro-2-nitroanilino)-N,N-dimethylacetamide
CID 60789586
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
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
3-[(3-fluoro-2-nitroanilino)methyl]hexan-1-ol
CID 113244291

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine (CID 60578967) is N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is CN(C)C(CNc1cccc(F)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is FGYSIERBLJYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-19(2)15(12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)16(14)20(21)22/h3-10,15,18H,11H2,1-2H3.
What are the key properties of N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine?
N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 303.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-2-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 60578967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).