N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

C12H18FN3O3 — CID 146478952

IUPACN'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cccc(OCF)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-14(2)7-8-15(3)10-5-4-6-11(19-9-13)12(10)16(17)18/h4-6H,7-9H2,1-3H3
InChIKeyONYOSNYHEKBMBE-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.90
Rot. Bonds7

About N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 146478952) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID146478952
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC NameN'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cccc(OCF)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O3/c1-14(2)7-8-15(3)10-5-4-6-11(19-9-13)12(10)16(17)18/h4-6H,7-9H2,1-3H3
InChIKeyONYOSNYHEKBMBE-UHFFFAOYSA-N
XLogP1.90
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
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CID 80771722
2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
CID 69230228
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
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3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
1-[3-[(3-ethoxy-N-methyl-2-nitroanilino)methyl]pyrrolidin-1-yl]ethanone
CID 75478052
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-2-nitro-3-pyrimidin-2-ylbenzene-1,4-diamine
CID 175886045
N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
CID 55101038
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259

Frequently Asked Questions

What is the IUPAC name of N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 146478952) is N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1cccc(OCF)c1[N+](=O)[O-].
What is the InChIKey of N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ONYOSNYHEKBMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-14(2)7-8-15(3)10-5-4-6-11(19-9-13)12(10)16(17)18/h4-6H,7-9H2,1-3H3.
What are the key properties of N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 271.29 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(fluoromethoxy)-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 146478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).