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

C11H18F3NO — CID 112757600

IUPAC[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESCC1COC2CC(C(F)(F)F)CC(CN)C12
InChIInChI=1S/C11H18F3NO/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10H,2-5,15H2,1H3
InChIKeyULMGXBABGMHAEG-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.18
Rot. Bonds1

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

[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 112757600) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID112757600
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESCC1COC2CC(C(F)(F)F)CC(CN)C12
InChIInChI=1S/C11H18F3NO/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10H,2-5,15H2,1H3
InChIKeyULMGXBABGMHAEG-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.18
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-yl]methanamine?
The IUPAC name of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (CID 112757600) is [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is CC1COC2CC(C(F)(F)F)CC(CN)C12.
What is the InChIKey of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is ULMGXBABGMHAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-6-5-16-9-3-8(11(12,13)14)2-7(4-15)10(6)9/h6-10H,2-5,15H2,1H3.
What are the key properties of [3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine has a molecular weight of 237.26 g/mol, XLogP of 2.18, 1 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-yl]methanamine is sourced from PubChem (CID 112757600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).