(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C11H13BrF3NS — CID 104891274

IUPAC(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC[C@H](NCCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NS/c1-8(9-3-2-4-10(12)7-9)16-5-6-17-11(13,14)15/h2-4,7-8,16H,5-6H2,1H3/t8-/m0/s1
InChIKeyGEYOZIDHKIUKRV-QMMMGPOBSA-N
MW328.20 g/mol
LogP4.35
Rot. Bonds5

About (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 104891274) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID104891274
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC[C@H](NCCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NS/c1-8(9-3-2-4-10(12)7-9)16-5-6-17-11(13,14)15/h2-4,7-8,16H,5-6H2,1H3/t8-/m0/s1
InChIKeyGEYOZIDHKIUKRV-QMMMGPOBSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.35
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-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(1R)-1-pyridin-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891295
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 104893366
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 104891274) is (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is C[C@H](NCCSC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is GEYOZIDHKIUKRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c1-8(9-3-2-4-10(12)7-9)16-5-6-17-11(13,14)15/h2-4,7-8,16H,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 328.20 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 104891274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).