2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine

C13H17BrF3NS — CID 116617873

IUPAC2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NS/c1-2-18-9-11(6-7-19-13(15,16)17)10-4-3-5-12(14)8-10/h3-5,8,11,18H,2,6-7,9H2,1H3
InChIKeyJEIJNHJZGRVVLH-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.79
Rot. Bonds7

About 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine

2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617873) has the molecular formula C13H17BrF3NS and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617873
Molecular FormulaC13H17BrF3NS
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C13H17BrF3NS/c1-2-18-9-11(6-7-19-13(15,16)17)10-4-3-5-12(14)8-10/h3-5,8,11,18H,2,6-7,9H2,1H3
InChIKeyJEIJNHJZGRVVLH-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617831
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617877
2-(3-bromophenyl)-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627906
2-(3-bromophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442599
2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617658
2-(3-bromophenyl)-N-ethyl-5-methoxypentan-1-amine
CID 79442906
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
4-(3-bromophenyl)-N-ethyl-2-phenylbutan-1-amine
CID 81024527
3-(5-bromo-2-fluorophenyl)-2-(3-bromophenyl)-N-ethylpropan-1-amine
CID 79430252
2-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-N-ethylpropan-1-amine
CID 114858847
2-(4-bromophenyl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617842

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617873) is 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is CCNCC(CCSC(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is JEIJNHJZGRVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NS/c1-2-18-9-11(6-7-19-13(15,16)17)10-4-3-5-12(14)8-10/h3-5,8,11,18H,2,6-7,9H2,1H3.
What are the key properties of 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 356.25 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).