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

C11H18F3NO — CID 129413305

IUPAC[(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESC[C@@H]1CO[C@H]2C[C@@H](C(F)(F)F)C[C@@H](CN)[C@@H]12
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/t6-,7+,8+,9+,10-/m1/s1
InChIKeyULMGXBABGMHAEG-SQQIUAQRSA-N
MW237.26 g/mol
LogP2.18
Rot. Bonds1

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

[(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine (PubChem CID 129413305) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.

Molecular Properties

Compound Name[(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
PubChem CID129413305
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name[(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine
SMILESC[C@@H]1CO[C@H]2C[C@@H](C(F)(F)F)C[C@@H](CN)[C@@H]12
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/t6-,7+,8+,9+,10-/m1/s1
InChIKeyULMGXBABGMHAEG-SQQIUAQRSA-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

Analyze [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine with MolForge

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Related Compounds

CID 129413356
CID 129413356
CID 137446334
CID 137446334
CID 112757600
CID 112757600
CID 112757601
CID 112757601
CID 112757602
CID 112757602
CID 112757603
CID 112757603
CID 112757616
CID 112757616
CID 112757617
CID 112757617
CID 112757618
CID 112757618
CID 124676356
CID 124676356
CID 124744988
CID 124744988
CID 124744989
CID 124744989

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The IUPAC name of [(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) is [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine.
What is the SMILES notation for [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The canonical SMILES for [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is C[C@@H]1CO[C@H]2C[C@@H](C(F)(F)F)C[C@@H](CN)[C@@H]12.
What is the InChIKey of [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
The InChIKey is ULMGXBABGMHAEG-SQQIUAQRSA-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/t6-,7+,8+,9+,10-/m1/s1.
What are the key properties of [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine?
[(3S,3aS,4R,6S,7aS)-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 [(3S,3aS,4R,6S,7aS)-3-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanamine is sourced from PubChem (CID 129413305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).