2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H12F3N3S — CID 63696083

IUPAC2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Sc1ccncn1
InChIInChI=1S/C9H12F3N3S/c1-7(4-14-5-9(10,11)12)16-8-2-3-13-6-15-8/h2-3,6-7,14H,4-5H2,1H3
InChIKeyMIQXEPXOOUIACN-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.11
Rot. Bonds5

About 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 63696083) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID63696083
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Sc1ccncn1
InChIInChI=1S/C9H12F3N3S/c1-7(4-14-5-9(10,11)12)16-8-2-3-13-6-15-8/h2-3,6-7,14H,4-5H2,1H3
InChIKeyMIQXEPXOOUIACN-UHFFFAOYSA-N
XLogP2.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 63696083) is 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)Sc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is MIQXEPXOOUIACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-7(4-14-5-9(10,11)12)16-8-2-3-13-6-15-8/h2-3,6-7,14H,4-5H2,1H3.
What are the key properties of 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 251.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 63696083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).