1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine

C13H17BrF3NO — CID 112688296

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-18-12(4-3-7-19-2)10-6-5-9(14)8-11(10)13(15,16)17/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyXSURHOZCDTYXDU-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.16
Rot. Bonds6

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine (PubChem CID 112688296) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
PubChem CID112688296
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine
SMILESCNC(CCCOC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO/c1-18-12(4-3-7-19-2)10-6-5-9(14)8-11(10)13(15,16)17/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyXSURHOZCDTYXDU-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.16
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

1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 63642769
1-[4-bromo-2-(trifluoromethyl)phenyl]-N,3-dimethylbutan-1-amine
CID 63416172
1-(4-bromophenyl)-4-methoxy-N-methylbutan-1-amine
CID 115601640
[1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-4-methylpentyl]hydrazine
CID 103026706
1-[4-bromo-2-(trifluoromethyl)phenyl]-5-methylhexan-1-amine
CID 83161775
1-(3-bromo-2-fluorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 106645629
1-(2,5-dibromothiophen-3-yl)-4-methoxy-N-methylbutan-1-amine
CID 107969328
[1-(4-bromo-2-methoxyphenyl)-4-methoxybutyl]hydrazine
CID 105342619
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine (CID 112688296) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine is CNC(CCCOC)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine?
The InChIKey is XSURHOZCDTYXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-18-12(4-3-7-19-2)10-6-5-9(14)8-11(10)13(15,16)17/h5-6,8,12,18H,3-4,7H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine has a molecular weight of 340.18 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-4-methoxy-N-methylbutan-1-amine is sourced from PubChem (CID 112688296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).