2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

C12H16F3N3S — CID 72860137

IUPAC2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCSCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3S/c1-19-8-9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3
InChIKeyMBDAHCPZNXKLBX-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.07
Rot. Bonds3

About 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 72860137) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID72860137
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESCSCC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H16F3N3S/c1-19-8-9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3
InChIKeyMBDAHCPZNXKLBX-UHFFFAOYSA-N
XLogP3.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 72860137) is 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is CSCC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is MBDAHCPZNXKLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-19-8-9-3-6-18(7-4-9)11-16-5-2-10(17-11)12(13,14)15/h2,5,9H,3-4,6-8H2,1H3.
What are the key properties of 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 291.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfanylmethyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 72860137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).