1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol

C12H14F6N2O — CID 154722176

IUPAC1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol
SMILESCC(O)(c1ccc2n1CCNC2(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-9(11(13,14)15)7-3-4-8(20(7)6-5-19-9)10(2,21)12(16,17)18/h3-4,19,21H,5-6H2,1-2H3
InChIKeyPKSBSEQEYTWOCE-UHFFFAOYSA-N
MW316.25 g/mol
LogP2.64
Rot. Bonds1

About 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol

1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol (PubChem CID 154722176) has the molecular formula C12H14F6N2O and a molecular weight of 316.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol
PubChem CID154722176
Molecular FormulaC12H14F6N2O
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol
SMILESCC(O)(c1ccc2n1CCNC2(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6N2O/c1-9(11(13,14)15)7-3-4-8(20(7)6-5-19-9)10(2,21)12(16,17)18/h3-4,19,21H,5-6H2,1-2H3
InChIKeyPKSBSEQEYTWOCE-UHFFFAOYSA-N
XLogP2.64
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol (CID 154722176) is 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol is CC(O)(c1ccc2n1CCNC2(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol?
The InChIKey is PKSBSEQEYTWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O/c1-9(11(13,14)15)7-3-4-8(20(7)6-5-19-9)10(2,21)12(16,17)18/h3-4,19,21H,5-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol?
1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol has a molecular weight of 316.25 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[1-methyl-1-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]propan-2-ol is sourced from PubChem (CID 154722176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).