3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine

C8H16F3NS — CID 43753395

IUPAC3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)SC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-3-6(2)13-7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyMZRUBCPWDZTBNZ-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.80
Rot. Bonds5

About 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine

3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine (PubChem CID 43753395) has the molecular formula C8H16F3NS and a molecular weight of 215.28 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine
PubChem CID43753395
Molecular FormulaC8H16F3NS
Molecular Weight215.28 g/mol
Exact Mass215.10
IUPAC Name3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCCC(C)SC(CCN)C(F)(F)F
InChIInChI=1S/C8H16F3NS/c1-3-6(2)13-7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyMZRUBCPWDZTBNZ-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine (CID 43753395) is 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine is CCC(C)SC(CCN)C(F)(F)F.
What is the InChIKey of 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is MZRUBCPWDZTBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NS/c1-3-6(2)13-7(4-5-12)8(9,10)11/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine?
3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 215.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).