1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine

C11H12Br2F3NO2 — CID 107741653

IUPAC1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12Br2F3NO2/c1-17-4-7-2-8(12)10(9(13)3-7)19-6-18-5-11(14,15)16/h2-3,17H,4-6H2,1H3
InChIKeyVWCSFUKNLNQEMX-UHFFFAOYSA-N
MW407.02 g/mol
LogP3.85
Rot. Bonds6

About 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine (PubChem CID 107741653) has the molecular formula C11H12Br2F3NO2 and a molecular weight of 407.02 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
PubChem CID107741653
Molecular FormulaC11H12Br2F3NO2
Molecular Weight407.02 g/mol
Exact Mass404.92
IUPAC Name1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H12Br2F3NO2/c1-17-4-7-2-8(12)10(9(13)3-7)19-6-18-5-11(14,15)16/h2-3,17H,4-6H2,1H3
InChIKeyVWCSFUKNLNQEMX-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
1-[3,5-dibromo-4-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 107741699
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
1-[3,5-dibromo-4-(cyclopropylmethoxymethoxy)phenyl]-N-methylmethanamine
CID 107741896
1-[3,5-dibromo-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 107741869
[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 106705140
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
1-[5-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107695379
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
1-[3-chloro-5-methoxy-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61492349
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741707
N-methyl-1-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62443882

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine (CID 107741653) is 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine?
The InChIKey is VWCSFUKNLNQEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2F3NO2/c1-17-4-7-2-8(12)10(9(13)3-7)19-6-18-5-11(14,15)16/h2-3,17H,4-6H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine has a molecular weight of 407.02 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).