N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C11H12ClF3N2O3 — CID 63827170

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O3/c12-9-2-1-3-10(17(18)19)8(9)6-16-4-5-20-7-11(13,14)15/h1-3,16H,4-7H2
InChIKeyOSHPBETUBRQMKT-UHFFFAOYSA-N
MW312.68 g/mol
LogP2.92
Rot. Bonds7

About N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 63827170) has the molecular formula C11H12ClF3N2O3 and a molecular weight of 312.68 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID63827170
Molecular FormulaC11H12ClF3N2O3
Molecular Weight312.68 g/mol
Exact Mass312.05
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCOCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O3/c12-9-2-1-3-10(17(18)19)8(9)6-16-4-5-20-7-11(13,14)15/h1-3,16H,4-7H2
InChIKeyOSHPBETUBRQMKT-UHFFFAOYSA-N
XLogP2.92
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 52.92
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

N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 63827170) is N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is O=[N+]([O-])c1cccc(Cl)c1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is OSHPBETUBRQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O3/c12-9-2-1-3-10(17(18)19)8(9)6-16-4-5-20-7-11(13,14)15/h1-3,16H,4-7H2.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 312.68 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 63827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).