(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C11H12F3N3O — CID 97377895

IUPAC(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(N2C[C@H]3COC[C@@H]3C2)ncn1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)9-1-10(16-6-15-9)17-2-7-4-18-5-8(7)3-17/h1,6-8H,2-5H2/t7-,8-/m0/s1
InChIKeyBRTGTAXZJIIMDY-YUMQZZPRSA-N
MW259.23 g/mol
LogP1.58
Rot. Bonds1

About (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 97377895) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID97377895
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESFC(F)(F)c1cc(N2C[C@H]3COC[C@@H]3C2)ncn1
InChIInChI=1S/C11H12F3N3O/c12-11(13,14)9-1-10(16-6-15-9)17-2-7-4-18-5-8(7)3-17/h1,6-8H,2-5H2/t7-,8-/m0/s1
InChIKeyBRTGTAXZJIIMDY-YUMQZZPRSA-N
XLogP1.58
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dimethyl-4-[6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 172900300
4-[3-(difluoromethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 166602956
4-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 126855030
N-methyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 171704924
4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 87595026
4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 126851346
3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxylic acid;hydrochloride
CID 67103401
6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
CID 172881443
2-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-thiazole
CID 141162301
4-[4-methyl-6-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 154883448
6-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-amine
CID 129261237
2-(2-methyltetrazol-5-yl)-4-[6-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 164694842

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 97377895) is (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is FC(F)(F)c1cc(N2C[C@H]3COC[C@@H]3C2)ncn1.
What is the InChIKey of (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is BRTGTAXZJIIMDY-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H12F3N3O/c12-11(13,14)9-1-10(16-6-15-9)17-2-7-4-18-5-8(7)3-17/h1,6-8H,2-5H2/t7-,8-/m0/s1.
What are the key properties of (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
(3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 259.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 97377895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).