(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole

C16H18F3N — CID 57116775

IUPAC(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESFC(F)(F)c1ccc(CN2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C16H18F3N/c17-16(18,19)15-7-5-12(6-8-15)9-20-10-13-3-1-2-4-14(13)11-20/h1-2,5-8,13-14H,3-4,9-11H2/t13-,14+
InChIKeyKCEZBLBECJVTFQ-OKILXGFUSA-N
MW281.32 g/mol
LogP4.10
Rot. Bonds2

About (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole

(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 57116775) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID57116775
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESFC(F)(F)c1ccc(CN2C[C@H]3CC=CC[C@H]3C2)cc1
InChIInChI=1S/C16H18F3N/c17-16(18,19)15-7-5-12(6-8-15)9-20-10-13-3-1-2-4-14(13)11-20/h1-2,5-8,13-14H,3-4,9-11H2/t13-,14+
InChIKeyKCEZBLBECJVTFQ-OKILXGFUSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 57116775) is (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole is FC(F)(F)c1ccc(CN2C[C@H]3CC=CC[C@H]3C2)cc1.
What is the InChIKey of (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is KCEZBLBECJVTFQ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H18F3N/c17-16(18,19)15-7-5-12(6-8-15)9-20-10-13-3-1-2-4-14(13)11-20/h1-2,5-8,13-14H,3-4,9-11H2/t13-,14+.
What are the key properties of (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole?
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 281.32 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 57116775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).