4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine

C8H10F3N3S — CID 63696406

IUPAC4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine
SMILESNCCC(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)6(1-3-12)15-7-2-4-13-5-14-7/h2,4-6H,1,3,12H2
InChIKeySKOKHTJWIWIVGI-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.85
Rot. Bonds4

About 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine

4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine (PubChem CID 63696406) has the molecular formula C8H10F3N3S and a molecular weight of 237.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine
PubChem CID63696406
Molecular FormulaC8H10F3N3S
Molecular Weight237.25 g/mol
Exact Mass237.05
IUPAC Name4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine
SMILESNCCC(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)6(1-3-12)15-7-2-4-13-5-14-7/h2,4-6H,1,3,12H2
InChIKeySKOKHTJWIWIVGI-UHFFFAOYSA-N
XLogP1.85
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine (CID 63696406) is 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine is NCCC(Sc1ccncn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine?
The InChIKey is SKOKHTJWIWIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3S/c9-8(10,11)6(1-3-12)15-7-2-4-13-5-14-7/h2,4-6H,1,3,12H2.
What are the key properties of 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine?
4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine has a molecular weight of 237.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pyrimidin-4-ylsulfanylbutan-1-amine is sourced from PubChem (CID 63696406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).