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

C10H16F3NO — CID 112757618

IUPAC3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESCC1COC2CC(C(F)(F)F)CC(N)C12
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
InChIKeyUFRGULWDRREEHF-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.94
Rot. Bonds

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

3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (PubChem CID 112757618) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
PubChem CID112757618
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
SMILESCC1COC2CC(C(F)(F)F)CC(N)C12
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
InChIKeyUFRGULWDRREEHF-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The IUPAC name of 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine (CID 112757618) is 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine.
What is the SMILES notation for 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The canonical SMILES for 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is CC1COC2CC(C(F)(F)F)CC(N)C12.
What is the InChIKey of 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
The InChIKey is UFRGULWDRREEHF-UHFFFAOYSA-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.
What are the key properties of 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine?
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 3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine is sourced from PubChem (CID 112757618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).