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

C13H17BrF3NS — CID 116617831

IUPAC2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrF3NS/c1-2-18-9-11(7-8-19-13(15,16)17)10-3-5-12(14)6-4-10/h3-6,11,18H,2,7-9H2,1H3
InChIKeyRFNZUYOQQAUXCS-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.79
Rot. Bonds7

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

2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617831) has the molecular formula C13H17BrF3NS and a molecular weight of 356.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617831
Molecular FormulaC13H17BrF3NS
Molecular Weight356.25 g/mol
Exact Mass355.02
IUPAC Name2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrF3NS/c1-2-18-9-11(7-8-19-13(15,16)17)10-3-5-12(14)6-4-10/h3-6,11,18H,2,7-9H2,1H3
InChIKeyRFNZUYOQQAUXCS-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-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
2-(4-bromophenyl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617842
2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617850
2-(4-bromophenyl)-N-ethylundecan-1-amine
CID 79433070
2-(4-bromophenyl)-N-ethyl-4-methylheptan-1-amine
CID 79441623
2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617658
N-(2-methoxyethyl)-2-phenyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617798
2-(4-bromophenyl)-N-(2-methylpropyl)pentan-1-amine
CID 79438543
N-ethyl-2-(4-fluorophenyl)-5-methylsulfanylpentan-1-amine
CID 113474259
N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617665
2-(4-bromophenyl)-3-(2,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 79433065
[(2S)-1-(4-bromoanilino)-1-oxo-4-(trifluoromethylsulfanyl)butan-2-yl]azanium
CID 59253799

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617831) is 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is CCNCC(CCSC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is RFNZUYOQQAUXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NS/c1-2-18-9-11(7-8-19-13(15,16)17)10-3-5-12(14)6-4-10/h3-6,11,18H,2,7-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-(4-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-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).