2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol

C16H17F3N2OS — CID 14304261

IUPAC2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
SMILESCC(C)(Cc1ccc(SC(F)(F)F)cc1)C(O)c1cncnc1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,14(22)12-8-20-10-21-9-12)7-11-3-5-13(6-4-11)23-16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3
InChIKeyHIJMYBNLTCVXIF-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.39
Rot. Bonds5

About 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol

2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol (PubChem CID 14304261) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
PubChem CID14304261
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
SMILESCC(C)(Cc1ccc(SC(F)(F)F)cc1)C(O)c1cncnc1
InChIInChI=1S/C16H17F3N2OS/c1-15(2,14(22)12-8-20-10-21-9-12)7-11-3-5-13(6-4-11)23-16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3
InChIKeyHIJMYBNLTCVXIF-UHFFFAOYSA-N
XLogP4.39
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol (CID 14304261) is 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol is CC(C)(Cc1ccc(SC(F)(F)F)cc1)C(O)c1cncnc1.
What is the InChIKey of 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol?
The InChIKey is HIJMYBNLTCVXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-15(2,14(22)12-8-20-10-21-9-12)7-11-3-5-13(6-4-11)23-16(17,18)19/h3-6,8-10,14,22H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol?
2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol has a molecular weight of 342.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyrimidin-5-yl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol is sourced from PubChem (CID 14304261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).