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

C12H13FN4O — CID 153384828

IUPAC(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C12H13FN4O/c13-5-9(6-14)8-18-11-3-1-10(2-4-11)12-7-15-17-16-12/h1-5,7H,6,8,14H2,(H,15,16,17)/b9-5+
InChIKeySHZPAUCLLPFEFS-WEVVVXLNSA-N
MW248.26 g/mol
LogP1.66
Rot. Bonds5

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

(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 153384828) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID153384828
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C12H13FN4O/c13-5-9(6-14)8-18-11-3-1-10(2-4-11)12-7-15-17-16-12/h1-5,7H,6,8,14H2,(H,15,16,17)/b9-5+
InChIKeySHZPAUCLLPFEFS-WEVVVXLNSA-N
XLogP1.66
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine (CID 153384828) is (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is SHZPAUCLLPFEFS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-5-9(6-14)8-18-11-3-1-10(2-4-11)12-7-15-17-16-12/h1-5,7H,6,8,14H2,(H,15,16,17)/b9-5+.
What are the key properties of (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 248.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(2H-triazol-4-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 153384828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).