2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol

C13H17F3N2OS — CID 64805965

IUPAC2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCNC(CO)(CSc1ccc(C(F)(F)F)cn1)C1CC1
InChIInChI=1S/C13H17F3N2OS/c1-17-12(7-19,9-2-3-9)8-20-11-5-4-10(6-18-11)13(14,15)16/h4-6,9,17,19H,2-3,7-8H2,1H3
InChIKeyDLFNGKKIIWHPMY-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.55
Rot. Bonds6

About 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol

2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol (PubChem CID 64805965) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
PubChem CID64805965
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
SMILESCNC(CO)(CSc1ccc(C(F)(F)F)cn1)C1CC1
InChIInChI=1S/C13H17F3N2OS/c1-17-12(7-19,9-2-3-9)8-20-11-5-4-10(6-18-11)13(14,15)16/h4-6,9,17,19H,2-3,7-8H2,1H3
InChIKeyDLFNGKKIIWHPMY-UHFFFAOYSA-N
XLogP2.55
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The IUPAC name of 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol (CID 64805965) is 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol is CNC(CO)(CSc1ccc(C(F)(F)F)cn1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
The InChIKey is DLFNGKKIIWHPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-17-12(7-19,9-2-3-9)8-20-11-5-4-10(6-18-11)13(14,15)16/h4-6,9,17,19H,2-3,7-8H2,1H3.
What are the key properties of 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol?
2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol has a molecular weight of 306.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol is sourced from PubChem (CID 64805965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).