[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine

C12H20F3NO — CID 112757603

IUPAC[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESCC1OC2CC(C(F)(F)F)CC(CN)C2C1C
InChIInChI=1S/C12H20F3NO/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11H,3-5,16H2,1-2H3
InChIKeySJWHBLVDVMHUKH-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.57
Rot. Bonds1

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

[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 112757603) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID112757603
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESCC1OC2CC(C(F)(F)F)CC(CN)C2C1C
InChIInChI=1S/C12H20F3NO/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11H,3-5,16H2,1-2H3
InChIKeySJWHBLVDVMHUKH-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The IUPAC name of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (CID 112757603) is [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is CC1OC2CC(C(F)(F)F)CC(CN)C2C1C.
What is the InChIKey of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is SJWHBLVDVMHUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-6-7(2)17-10-4-9(12(13,14)15)3-8(5-16)11(6)10/h6-11H,3-5,16H2,1-2H3.
What are the key properties of [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine has a molecular weight of 251.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is sourced from PubChem (CID 112757603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).