2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol

C13H19F3N2OS — CID 102720380

IUPAC2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCCCNc1cc(C(F)(F)F)cc(SCC(C)CO)n1
InChIInChI=1S/C13H19F3N2OS/c1-3-4-17-11-5-10(13(14,15)16)6-12(18-11)20-8-9(2)7-19/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJGKYIRPBLGGYCU-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.64
Rot. Bonds7

About 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol

2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol (PubChem CID 102720380) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
PubChem CID102720380
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCCCNc1cc(C(F)(F)F)cc(SCC(C)CO)n1
InChIInChI=1S/C13H19F3N2OS/c1-3-4-17-11-5-10(13(14,15)16)6-12(18-11)20-8-9(2)7-19/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyJGKYIRPBLGGYCU-UHFFFAOYSA-N
XLogP3.64
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol (CID 102720380) is 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol is CCCNc1cc(C(F)(F)F)cc(SCC(C)CO)n1.
What is the InChIKey of 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The InChIKey is JGKYIRPBLGGYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-3-4-17-11-5-10(13(14,15)16)6-12(18-11)20-8-9(2)7-19/h5-6,9,19H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol has a molecular weight of 308.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 102720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).