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

C11H18F3NO — CID 129413357

IUPAC(2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@H]1[C@H]2[C@H](N)C[C@H](C(F)(F)F)C[C@H]2O[C@@H]1C
InChIInChI=1S/C11H18F3NO/c1-5-6(2)16-9-4-7(11(12,13)14)3-8(15)10(5)9/h5-10H,3-4,15H2,1-2H3/t5-,6-,7+,8-,9-,10+/m1/s1
InChIKeyCZVKMVVAGFXBBQ-PXSBVEPCSA-N
MW237.26 g/mol
LogP2.33
Rot. Bonds

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

(2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 129413357) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID129413357
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name(2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESC[C@H]1[C@H]2[C@H](N)C[C@H](C(F)(F)F)C[C@H]2O[C@@H]1C
InChIInChI=1S/C11H18F3NO/c1-5-6(2)16-9-4-7(11(12,13)14)3-8(15)10(5)9/h5-10H,3-4,15H2,1-2H3/t5-,6-,7+,8-,9-,10+/m1/s1
InChIKeyCZVKMVVAGFXBBQ-PXSBVEPCSA-N
XLogP2.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 129413357) is (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is C[C@H]1[C@H]2[C@H](N)C[C@H](C(F)(F)F)C[C@H]2O[C@@H]1C.
What is the InChIKey of (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is CZVKMVVAGFXBBQ-PXSBVEPCSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-5-6(2)16-9-4-7(11(12,13)14)3-8(15)10(5)9/h5-10H,3-4,15H2,1-2H3/t5-,6-,7+,8-,9-,10+/m1/s1.
What are the key properties of (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
(2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine has a molecular weight of 237.26 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,4R,6S,7aR)-2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 129413357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).