2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C12H16F3NS — CID 55092267

IUPAC2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C12H16F3NS/c1-10(7-16-9-12(13,14)15)17-8-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3
InChIKeyPFZAFXXYCBSDCZ-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.46
Rot. Bonds6

About 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 55092267) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID55092267
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C12H16F3NS/c1-10(7-16-9-12(13,14)15)17-8-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3
InChIKeyPFZAFXXYCBSDCZ-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
2-N-benzyl-2-N-ethyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 55089287
1-phenyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 61150371
2-(cyclopentylmethylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63119998
(2S)-2-benzylsulfanylbutanal
CID 102216800
4-benzylsulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710846
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
3-benzylsulfanylbutanimidamide
CID 60915407
3-(4-iodophenyl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114899378
3-benzylsulfanyl-4,4,4-trifluorobutan-1-amine
CID 43753405
2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 55092267) is 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is PFZAFXXYCBSDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-10(7-16-9-12(13,14)15)17-8-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3.
What are the key properties of 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 263.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 55092267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).