3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol

C12H16F3N3O — CID 64585862

IUPAC3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-5-6-16-11(17-10)18-7-1-3-9(18)4-2-8-19/h5-6,9,19H,1-4,7-8H2
InChIKeyJHXFKBPYTOKBMW-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.24
Rot. Bonds4

About 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol

3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 64585862) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol
PubChem CID64585862
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-5-6-16-11(17-10)18-7-1-3-9(18)4-2-8-19/h5-6,9,19H,1-4,7-8H2
InChIKeyJHXFKBPYTOKBMW-UHFFFAOYSA-N
XLogP2.24
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol (CID 64585862) is 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is JHXFKBPYTOKBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)10-5-6-16-11(17-10)18-7-1-3-9(18)4-2-8-19/h5-6,9,19H,1-4,7-8H2.
What are the key properties of 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 275.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 64585862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).