N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine

C13H17BrF3NO2 — CID 107342323

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO2/c1-9(8-19-2)6-18-7-10-3-4-12(11(14)5-10)20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3
InChIKeyRBUAOXYTGOKFAI-UHFFFAOYSA-N
MW356.18 g/mol
LogP3.72
Rot. Bonds7

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine (PubChem CID 107342323) has the molecular formula C13H17BrF3NO2 and a molecular weight of 356.18 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
PubChem CID107342323
Molecular FormulaC13H17BrF3NO2
Molecular Weight356.18 g/mol
Exact Mass355.04
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
SMILESCOCC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H17BrF3NO2/c1-9(8-19-2)6-18-7-10-3-4-12(11(14)5-10)20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3
InChIKeyRBUAOXYTGOKFAI-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 65021527
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 107342451
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine (CID 107342323) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine is COCC(C)CNCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine?
The InChIKey is RBUAOXYTGOKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2/c1-9(8-19-2)6-18-7-10-3-4-12(11(14)5-10)20-13(15,16)17/h3-5,9,18H,6-8H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine has a molecular weight of 356.18 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine is sourced from PubChem (CID 107342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).