(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

C10H16F3NO — CID 124747667

IUPAC(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@H](N)[C@@H]12
InChIInChI=1S/C10H16F3NO/c1-5-4-15-8-3-6(10(11,12)13)2-7(14)9(5)8/h5-9H,2-4,14H2,1H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyUFRGULWDRREEHF-SYHAXYEDSA-N
MW223.24 g/mol
LogP1.94
Rot. Bonds

About (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine

(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 124747667) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID124747667
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@H](N)[C@@H]12
InChIInChI=1S/C10H16F3NO/c1-5-4-15-8-3-6(10(11,12)13)2-7(14)9(5)8/h5-9H,2-4,14H2,1H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyUFRGULWDRREEHF-SYHAXYEDSA-N
XLogP1.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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 (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
CID 129413305
(2S,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413356
1-[3-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757600
1-[6-(Trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757601
1-[2-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757602
1-[2,3-Dimethyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanamine
CID 112757603
6-(Trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 112757615
2-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-amine
CID 112757616
2,3-Dimethyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-amine
CID 112757617
3-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-amine
CID 112757618
[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
CID 124676356
(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 124676370

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 124747667) is (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is C[C@@H]1CO[C@@H]2C[C@H](C(F)(F)F)C[C@H](N)[C@@H]12.
What is the InChIKey of (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is UFRGULWDRREEHF-SYHAXYEDSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-5-4-15-8-3-6(10(11,12)13)2-7(14)9(5)8/h5-9H,2-4,14H2,1H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
(3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 223.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6R,7aR)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 124747667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).