1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine

C9H12F3N3S — CID 63697099

IUPAC1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine
SMILESCCC(N)C(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C9H12F3N3S/c1-2-6(13)8(9(10,11)12)16-7-3-4-14-5-15-7/h3-6,8H,2,13H2,1H3
InChIKeyUWOPQFRHPSCVAR-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.24
Rot. Bonds4

About 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine

1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine (PubChem CID 63697099) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine
PubChem CID63697099
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine
SMILESCCC(N)C(Sc1ccncn1)C(F)(F)F
InChIInChI=1S/C9H12F3N3S/c1-2-6(13)8(9(10,11)12)16-7-3-4-14-5-15-7/h3-6,8H,2,13H2,1H3
InChIKeyUWOPQFRHPSCVAR-UHFFFAOYSA-N
XLogP2.24
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine (CID 63697099) is 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine is CCC(N)C(Sc1ccncn1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine?
The InChIKey is UWOPQFRHPSCVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-2-6(13)8(9(10,11)12)16-7-3-4-14-5-15-7/h3-6,8H,2,13H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine?
1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine has a molecular weight of 251.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-pyrimidin-4-ylsulfanylpentan-3-amine is sourced from PubChem (CID 63697099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).