(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol

C15H19F4NO2 — CID 59762622

IUPAC(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
SMILESCC(C)(C[C@@](O)(CN)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H19F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,21H,3-4,7-8,20H2,1-2H3/t14-/m1/s1
InChIKeyAXIQSRRWMOCUCS-CQSZACIVSA-N
MW321.31 g/mol
LogP2.68
Rot. Bonds4

About (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol

(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol (PubChem CID 59762622) has the molecular formula C15H19F4NO2 and a molecular weight of 321.31 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
PubChem CID59762622
Molecular FormulaC15H19F4NO2
Molecular Weight321.31 g/mol
Exact Mass321.14
IUPAC Name(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol
SMILESCC(C)(C[C@@](O)(CN)C(F)(F)F)c1cc(F)cc2c1OCC2
InChIInChI=1S/C15H19F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,21H,3-4,7-8,20H2,1-2H3/t14-/m1/s1
InChIKeyAXIQSRRWMOCUCS-CQSZACIVSA-N
XLogP2.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?
The IUPAC name of (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol (CID 59762622) is (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol.
What is the SMILES notation for (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?
The canonical SMILES for (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol is CC(C)(C[C@@](O)(CN)C(F)(F)F)c1cc(F)cc2c1OCC2.
What is the InChIKey of (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?
The InChIKey is AXIQSRRWMOCUCS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19F4NO2/c1-13(2,7-14(21,8-20)15(17,18)19)11-6-10(16)5-9-3-4-22-12(9)11/h5-6,21H,3-4,7-8,20H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol?
(2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol has a molecular weight of 321.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-2-ol is sourced from PubChem (CID 59762622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).