[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

C15H19FN4O — CID 95198976

IUPAC[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCC(C)Cc1nc(-c2cc(F)cc3c2O[C@@H](CN)C3)n[nH]1
InChIInChI=1S/C15H19FN4O/c1-8(2)3-13-18-15(20-19-13)12-6-10(16)4-9-5-11(7-17)21-14(9)12/h4,6,8,11H,3,5,7,17H2,1-2H3,(H,18,19,20)/t11-/m1/s1
InChIKeyZYTPMOKEKSYPFQ-LLVKDONJSA-N
MW290.34 g/mol
LogP2.07
Rot. Bonds4

About [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine

[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 95198976) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID95198976
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESCC(C)Cc1nc(-c2cc(F)cc3c2O[C@@H](CN)C3)n[nH]1
InChIInChI=1S/C15H19FN4O/c1-8(2)3-13-18-15(20-19-13)12-6-10(16)4-9-5-11(7-17)21-14(9)12/h4,6,8,11H,3,5,7,17H2,1-2H3,(H,18,19,20)/t11-/m1/s1
InChIKeyZYTPMOKEKSYPFQ-LLVKDONJSA-N
XLogP2.07
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 95198976) is [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is CC(C)Cc1nc(-c2cc(F)cc3c2O[C@@H](CN)C3)n[nH]1.
What is the InChIKey of [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is ZYTPMOKEKSYPFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-8(2)3-13-18-15(20-19-13)12-6-10(16)4-9-5-11(7-17)21-14(9)12/h4,6,8,11H,3,5,7,17H2,1-2H3,(H,18,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 290.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-fluoro-7-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 95198976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).