(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine

C17H21FN4O2 — CID 146512068

IUPAC(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C17H21FN4O2/c18-9-12(10-19)11-24-15-3-1-13(2-4-15)16-20-17(22-21-16)14-5-7-23-8-6-14/h1-4,9,14H,5-8,10-11,19H2,(H,20,21,22)/b12-9+
InChIKeyIHFLYNXKZIVOHF-FMIVXFBMSA-N
MW332.38 g/mol
LogP2.56
Rot. Bonds6

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

(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512068) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512068
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCOCC3)n2)cc1
InChIInChI=1S/C17H21FN4O2/c18-9-12(10-19)11-24-15-3-1-13(2-4-15)16-20-17(22-21-16)14-5-7-23-8-6-14/h1-4,9,14H,5-8,10-11,19H2,(H,20,21,22)/b12-9+
InChIKeyIHFLYNXKZIVOHF-FMIVXFBMSA-N
XLogP2.56
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (CID 146512068) is (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2n[nH]c(C3CCOCC3)n2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is IHFLYNXKZIVOHF-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-9-12(10-19)11-24-15-3-1-13(2-4-15)16-20-17(22-21-16)14-5-7-23-8-6-14/h1-4,9,14H,5-8,10-11,19H2,(H,20,21,22)/b12-9+.
What are the key properties of (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 332.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).