1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine

C9H18F3NS — CID 65133036

IUPAC1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine
SMILESCC(C)(C)SCC(N)CCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2,3)14-6-7(13)4-5-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyQOPNQTQCCZZSEA-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.19
Rot. Bonds4

About 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine

1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine (PubChem CID 65133036) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine.

Molecular Properties

Compound Name1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine
PubChem CID65133036
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine
SMILESCC(C)(C)SCC(N)CCC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2,3)14-6-7(13)4-5-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyQOPNQTQCCZZSEA-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine?
The IUPAC name of 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine (CID 65133036) is 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine.
What is the SMILES notation for 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine?
The canonical SMILES for 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine is CC(C)(C)SCC(N)CCC(F)(F)F.
What is the InChIKey of 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine?
The InChIKey is QOPNQTQCCZZSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-8(2,3)14-6-7(13)4-5-9(10,11)12/h7H,4-6,13H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine?
1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine has a molecular weight of 229.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine is sourced from PubChem (CID 65133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).