(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

C16H20F3N3 — CID 56909813

IUPAC(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC(C)c1cc(N2C[C@H]3CC=CC[C@H]3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3/c1-10(2)13-7-14(21-15(20-13)16(17,18)19)22-8-11-5-3-4-6-12(11)9-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3/t11-,12+
InChIKeyWJUNFXIDMQKCRC-TXEJJXNPSA-N
MW311.35 g/mol
LogP4.02
Rot. Bonds2

About (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56909813) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56909813
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC Name(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCC(C)c1cc(N2C[C@H]3CC=CC[C@H]3C2)nc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N3/c1-10(2)13-7-14(21-15(20-13)16(17,18)19)22-8-11-5-3-4-6-12(11)9-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3/t11-,12+
InChIKeyWJUNFXIDMQKCRC-TXEJJXNPSA-N
XLogP4.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 56909813) is (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is CC(C)c1cc(N2C[C@H]3CC=CC[C@H]3C2)nc(C(F)(F)F)n1.
What is the InChIKey of (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is WJUNFXIDMQKCRC-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-10(2)13-7-14(21-15(20-13)16(17,18)19)22-8-11-5-3-4-6-12(11)9-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3/t11-,12+.
What are the key properties of (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 311.35 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56909813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).