N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C12H15BrF3NO — CID 66473825

IUPACN-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(CNCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-9-6-10(2-3-11(9)13)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyIBGOPSWIDACVPS-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.43
Rot. Bonds6

About N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 66473825) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID66473825
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(CNCCOCC(F)(F)F)ccc1Br
InChIInChI=1S/C12H15BrF3NO/c1-9-6-10(2-3-11(9)13)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3
InChIKeyIBGOPSWIDACVPS-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
N-[(4-bromo-3-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 66472165
N-[(3,4-dichlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732872
[4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenyl]methanol
CID 113365792
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
N-[(4-chloro-2-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 104853896
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 62120248
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
2-[2-[(3-fluoro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 63646363
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 66473825) is N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1cc(CNCCOCC(F)(F)F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is IBGOPSWIDACVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-9-6-10(2-3-11(9)13)7-17-4-5-18-8-12(14,15)16/h2-3,6,17H,4-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 326.16 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 66473825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).