[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

C10H16F3NO — CID 124676356

IUPAC[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12
InChIInChI=1S/C10H16F3NO/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9H,1-5,14H2/t6-,7-,8+,9-/m0/s1
InChIKeyVPKPDQBQCZBISA-MAUMQABQSA-N
MW223.24 g/mol
LogP1.94
Rot. Bonds1

About [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 124676356) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID124676356
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESNC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12
InChIInChI=1S/C10H16F3NO/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9H,1-5,14H2/t6-,7-,8+,9-/m0/s1
InChIKeyVPKPDQBQCZBISA-MAUMQABQSA-N
XLogP1.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The IUPAC name of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (CID 124676356) is [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is NC[C@@H]1C[C@H](C(F)(F)F)C[C@@H]2OCC[C@H]12.
What is the InChIKey of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is VPKPDQBQCZBISA-MAUMQABQSA-N. The full InChI is InChI=1S/C10H16F3NO/c11-10(12,13)7-3-6(5-14)8-1-2-15-9(8)4-7/h6-9H,1-5,14H2/t6-,7-,8+,9-/m0/s1.
What are the key properties of [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine has a molecular weight of 223.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is sourced from PubChem (CID 124676356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).