[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine

C11H13F3N2O4 — CID 62116368

IUPAC[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
SMILESNCc1ccc([N+](=O)[O-])c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4/c12-11(13,14)7-19-3-4-20-10-5-8(6-15)1-2-9(10)16(17)18/h1-2,5H,3-4,6-7,15H2
InChIKeyKHFBHIPZKYWQFP-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.01
Rot. Bonds7

About [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine

[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine (PubChem CID 62116368) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
PubChem CID62116368
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
SMILESNCc1ccc([N+](=O)[O-])c(OCCOCC(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O4/c12-11(13,14)7-19-3-4-20-10-5-8(6-15)1-2-9(10)16(17)18/h1-2,5H,3-4,6-7,15H2
InChIKeyKHFBHIPZKYWQFP-UHFFFAOYSA-N
XLogP2.01
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547

Frequently Asked Questions

What is the IUPAC name of [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine (CID 62116368) is [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine is NCc1ccc([N+](=O)[O-])c(OCCOCC(F)(F)F)c1.
What is the InChIKey of [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine?
The InChIKey is KHFBHIPZKYWQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c12-11(13,14)7-19-3-4-20-10-5-8(6-15)1-2-9(10)16(17)18/h1-2,5H,3-4,6-7,15H2.
What are the key properties of [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine?
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine has a molecular weight of 294.23 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 62116368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).