N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C13H17BrF3NOS — CID 106427185

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNCCSC(F)(F)F
InChIInChI=1S/C13H17BrF3NOS/c1-2-6-19-12-4-3-11(14)8-10(12)9-18-5-7-20-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyVJJQOFCKABNVLR-UHFFFAOYSA-N
MW372.25 g/mol
LogP4.58
Rot. Bonds8

About N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106427185) has the molecular formula C13H17BrF3NOS and a molecular weight of 372.25 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106427185
Molecular FormulaC13H17BrF3NOS
Molecular Weight372.25 g/mol
Exact Mass371.02
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNCCSC(F)(F)F
InChIInChI=1S/C13H17BrF3NOS/c1-2-6-19-12-4-3-11(14)8-10(12)9-18-5-7-20-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3
InChIKeyVJJQOFCKABNVLR-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289926
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114465957
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[(5-bromo-2-propoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843787

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106427185) is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCCOc1ccc(Br)cc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is VJJQOFCKABNVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NOS/c1-2-6-19-12-4-3-11(14)8-10(12)9-18-5-7-20-13(15,16)17/h3-4,8,18H,2,5-7,9H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 372.25 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106427185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).