(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine

C11H19F6NS — CID 149317784

IUPAC(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine
SMILESCC[C@H](N[C@@H](C)CCSCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F6NS/c1-3-9(11(15,16)17)18-8(2)4-6-19-7-5-10(12,13)14/h8-9,18H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXZVWIWJODYJABG-IUCAKERBSA-N
MW311.34 g/mol
LogP4.38
Rot. Bonds8

About (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine

(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine (PubChem CID 149317784) has the molecular formula C11H19F6NS and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine
PubChem CID149317784
Molecular FormulaC11H19F6NS
Molecular Weight311.34 g/mol
Exact Mass311.11
IUPAC Name(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine
SMILESCC[C@H](N[C@@H](C)CCSCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H19F6NS/c1-3-9(11(15,16)17)18-8(2)4-6-19-7-5-10(12,13)14/h8-9,18H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyXZVWIWJODYJABG-IUCAKERBSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 54.38
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

Methyl-[3-(4,4,5,5,5-pentafluoropentylthio)-propyl]-amine
CID 11391445
2-(4,4,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 17909984
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfanylpentan-3-amine
CID 21714888
(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine
CID 54181494
(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57069197
2-(1,1,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 70118341
N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
CID 87922050
2-(1,1,2,2,3-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154973
2-(2,3,4,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154974
N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 115905478
3-(2,2-difluoroethylsulfanyl)-N-methylpropan-1-amine
CID 142607573
N-ethyl-2,2-difluoro-2-propylsulfanylethanamine
CID 144194558

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine?
The IUPAC name of (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine (CID 149317784) is (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine.
What is the SMILES notation for (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine?
The canonical SMILES for (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine is CC[C@H](N[C@@H](C)CCSCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine?
The InChIKey is XZVWIWJODYJABG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19F6NS/c1-3-9(11(15,16)17)18-8(2)4-6-19-7-5-10(12,13)14/h8-9,18H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine?
(2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine has a molecular weight of 311.34 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-N-[(2S)-4-(3,3,3-trifluoropropylsulfanyl)butan-2-yl]butan-2-amine is sourced from PubChem (CID 149317784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).