(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C16H19FN4O — CID 146512157

IUPAC(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCC3)n2)cc1
InChIInChI=1S/C16H19FN4O/c17-8-11(9-18)10-22-14-6-4-13(5-7-14)16-19-15(20-21-16)12-2-1-3-12/h4-8,12H,1-3,9-10,18H2,(H,19,20,21)/b11-8+
InChIKeyLSWYYRUVXUMZAT-DHZHZOJOSA-N
MW302.35 g/mol
LogP2.93
Rot. Bonds6

About (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512157) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512157
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCC3)n2)cc1
InChIInChI=1S/C16H19FN4O/c17-8-11(9-18)10-22-14-6-4-13(5-7-14)16-19-15(20-21-16)12-2-1-3-12/h4-8,12H,1-3,9-10,18H2,(H,19,20,21)/b11-8+
InChIKeyLSWYYRUVXUMZAT-DHZHZOJOSA-N
XLogP2.93
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512157) is (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCC3)n2)cc1.
What is the InChIKey of (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is LSWYYRUVXUMZAT-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-8-11(9-18)10-22-14-6-4-13(5-7-14)16-19-15(20-21-16)12-2-1-3-12/h4-8,12H,1-3,9-10,18H2,(H,19,20,21)/b11-8+.
What are the key properties of (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 302.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).