2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine

C10H12F2N2O3 — CID 113303726

IUPAC2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCC(F)F)cc1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)7-13-5-6-17-9-3-1-8(2-4-9)14(15)16/h1-4,10,13H,5-7H2
InChIKeyKPPDCVZOXIWQEJ-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.83
Rot. Bonds7

About 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine

2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine (PubChem CID 113303726) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
PubChem CID113303726
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
SMILESO=[N+]([O-])c1ccc(OCCNCC(F)F)cc1
InChIInChI=1S/C10H12F2N2O3/c11-10(12)7-13-5-6-17-9-3-1-8(2-4-9)14(15)16/h1-4,10,13H,5-7H2
InChIKeyKPPDCVZOXIWQEJ-UHFFFAOYSA-N
XLogP1.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-ethyl-N-[2-(4-nitrophenoxy)ethyl]hexan-1-amine
CID 107820074
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-(4-nitrophenoxy)-N-(thiophen-3-ylmethyl)ethanamine
CID 55173713
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
2-(4-nitrophenoxy)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732409
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
N-[(1-methylcyclopentyl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 63823349
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The IUPAC name of 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine (CID 113303726) is 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine.
What is the SMILES notation for 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The canonical SMILES for 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine is O=[N+]([O-])c1ccc(OCCNCC(F)F)cc1.
What is the InChIKey of 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
The InChIKey is KPPDCVZOXIWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c11-10(12)7-13-5-6-17-9-3-1-8(2-4-9)14(15)16/h1-4,10,13H,5-7H2.
What are the key properties of 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine?
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine has a molecular weight of 246.21 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine is sourced from PubChem (CID 113303726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).