(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C17H15FN2O2 — CID 146512176

IUPAC(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/C17H15FN2O2/c18-9-12(10-19)11-21-14-7-5-13(6-8-14)17-15-3-1-2-4-16(15)22-20-17/h1-9H,10-11,19H2/b12-9+
InChIKeyZMMVUTLKUQJFOO-FMIVXFBMSA-N
MW298.32 g/mol
LogP3.69
Rot. Bonds5

About (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512176) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512176
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/C17H15FN2O2/c18-9-12(10-19)11-21-14-7-5-13(6-8-14)17-15-3-1-2-4-16(15)22-20-17/h1-9H,10-11,19H2/b12-9+
InChIKeyZMMVUTLKUQJFOO-FMIVXFBMSA-N
XLogP3.69
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512176) is (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2noc3ccccc23)cc1.
What is the InChIKey of (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is ZMMVUTLKUQJFOO-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-9-12(10-19)11-21-14-7-5-13(6-8-14)17-15-3-1-2-4-16(15)22-20-17/h1-9H,10-11,19H2/b12-9+.
What are the key properties of (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 298.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).