3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine

C11H14F3NS — CID 43753405

IUPAC3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESNCCC(SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c12-11(13,14)10(6-7-15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8,15H2
InChIKeyKRRDXKWUWSEYNJ-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.20
Rot. Bonds5

About 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine

3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine (PubChem CID 43753405) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine
PubChem CID43753405
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESNCCC(SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H14F3NS/c12-11(13,14)10(6-7-15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8,15H2
InChIKeyKRRDXKWUWSEYNJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-benzylsulfanylpentan-1-amine
CID 100977725
[3,3,3-trifluoro-2-(1,1,1-trifluoro-3-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 71651377
4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
CID 43753407
4,4,4-trifluoro-3-(1-phenyltetrazol-5-yl)sulfanylbutan-1-amine
CID 43753427
2,2,3,4,4,4-hexafluorobutylsulfanylmethylbenzene
CID 112758308
[(3S)-2,2,3,4,4,4-hexafluorobutyl]sulfanylmethylbenzene
CID 98041538
phenylmethanamine
CID 19864074
4-amino-1-phenylbutane-2-thiol
CID 87625270
3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753414
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 55092267
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
CID 107781113
S-benzylthiohydroxylamine
CID 14664407

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine (CID 43753405) is 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine is NCCC(SCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is KRRDXKWUWSEYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c12-11(13,14)10(6-7-15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8,15H2.
What are the key properties of 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine?
3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 249.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).