2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine

C17H23F3N2O — CID 175520111

IUPAC2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine
SMILESC[C@@H]1CCCN(c2c(N)cc3c(c2C(F)(F)F)OC(C)(C)C3)C1
InChIInChI=1S/C17H23F3N2O/c1-10-5-4-6-22(9-10)14-12(21)7-11-8-16(2,3)23-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9,21H2,1-3H3/t10-/m1/s1
InChIKeyFTWQYNHJTMEWPY-SNVBAGLBSA-N
MW328.38 g/mol
LogP4.24
Rot. Bonds1

About 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine

2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine (PubChem CID 175520111) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine
PubChem CID175520111
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine
SMILESC[C@@H]1CCCN(c2c(N)cc3c(c2C(F)(F)F)OC(C)(C)C3)C1
InChIInChI=1S/C17H23F3N2O/c1-10-5-4-6-22(9-10)14-12(21)7-11-8-16(2,3)23-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9,21H2,1-3H3/t10-/m1/s1
InChIKeyFTWQYNHJTMEWPY-SNVBAGLBSA-N
XLogP4.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine (CID 175520111) is 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine is C[C@@H]1CCCN(c2c(N)cc3c(c2C(F)(F)F)OC(C)(C)C3)C1.
What is the InChIKey of 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine?
The InChIKey is FTWQYNHJTMEWPY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-10-5-4-6-22(9-10)14-12(21)7-11-8-16(2,3)23-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9,21H2,1-3H3/t10-/m1/s1.
What are the key properties of 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine?
2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine has a molecular weight of 328.38 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine is sourced from PubChem (CID 175520111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).