N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C11H12BrF3N2O3 — CID 103350810

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCOCC(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O3/c12-9-3-8(4-10(5-9)17(18)19)6-16-1-2-20-7-11(13,14)15/h3-5,16H,1-2,6-7H2
InChIKeyHBSZAMOQWVCPEU-UHFFFAOYSA-N
MW357.13 g/mol
LogP3.03
Rot. Bonds7

About N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103350810) has the molecular formula C11H12BrF3N2O3 and a molecular weight of 357.13 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103350810
Molecular FormulaC11H12BrF3N2O3
Molecular Weight357.13 g/mol
Exact Mass356.00
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCOCC(F)(F)F)c1
InChIInChI=1S/C11H12BrF3N2O3/c12-9-3-8(4-10(5-9)17(18)19)6-16-1-2-20-7-11(13,14)15/h3-5,16H,1-2,6-7H2
InChIKeyHBSZAMOQWVCPEU-UHFFFAOYSA-N
XLogP3.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 53.03
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-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66473825

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103350810) is N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is O=[N+]([O-])c1cc(Br)cc(CNCCOCC(F)(F)F)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is HBSZAMOQWVCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O3/c12-9-3-8(4-10(5-9)17(18)19)6-16-1-2-20-7-11(13,14)15/h3-5,16H,1-2,6-7H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 357.13 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103350810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).