3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine

C8H16F3NS — CID 43753397

IUPAC3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)SC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-7(2,3)13-6(4-5-12)8(9,10)11/h6H,4-5,12H2,1-3H3
InChIKeyDLNVIMVDPJLFDE-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.80
Rot. Bonds3

About 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine

3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine (PubChem CID 43753397) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine
PubChem CID43753397
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC Name3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)SC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-7(2,3)13-6(4-5-12)8(9,10)11/h6H,4-5,12H2,1-3H3
InChIKeyDLNVIMVDPJLFDE-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine (CID 43753397) is 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine is CC(C)(C)SC(CCN)C(F)(F)F.
What is the InChIKey of 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is DLNVIMVDPJLFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-7(2,3)13-6(4-5-12)8(9,10)11/h6H,4-5,12H2,1-3H3.
What are the key properties of 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine?
3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 215.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).