5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine

C13H13F6NS — CID 66242874

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine
SMILESCC1CNC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CS1
InChIInChI=1S/C13H13F6NS/c1-7-5-20-11(6-21-7)8-2-9(12(14,15)16)4-10(3-8)13(17,18)19/h2-4,7,11,20H,5-6H2,1H3
InChIKeyIDRXQFYGPWIMOP-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.49
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine

5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine (PubChem CID 66242874) has the molecular formula C13H13F6NS and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine
PubChem CID66242874
Molecular FormulaC13H13F6NS
Molecular Weight329.31 g/mol
Exact Mass329.07
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine
SMILESCC1CNC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CS1
InChIInChI=1S/C13H13F6NS/c1-7-5-20-11(6-21-7)8-2-9(12(14,15)16)4-10(3-8)13(17,18)19/h2-4,7,11,20H,5-6H2,1H3
InChIKeyIDRXQFYGPWIMOP-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine (CID 66242874) is 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine is CC1CNC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CS1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine?
The InChIKey is IDRXQFYGPWIMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NS/c1-7-5-20-11(6-21-7)8-2-9(12(14,15)16)4-10(3-8)13(17,18)19/h2-4,7,11,20H,5-6H2,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine?
5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine has a molecular weight of 329.31 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiomorpholine is sourced from PubChem (CID 66242874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).