(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine

C14H14FN3O — CID 146427600

IUPAC(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C14H14FN3O/c15-8-11(9-16)10-19-13-4-2-12(3-5-13)14-17-6-1-7-18-14/h1-8H,9-10,16H2/b11-8+
InChIKeyDLDGTTQCZISHQF-DHZHZOJOSA-N
MW259.28 g/mol
LogP2.33
Rot. Bonds5

About (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine (PubChem CID 146427600) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
PubChem CID146427600
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C14H14FN3O/c15-8-11(9-16)10-19-13-4-2-12(3-5-13)14-17-6-1-7-18-14/h1-8H,9-10,16H2/b11-8+
InChIKeyDLDGTTQCZISHQF-DHZHZOJOSA-N
XLogP2.33
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine (CID 146427600) is (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2ncccn2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine?
The InChIKey is DLDGTTQCZISHQF-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H14FN3O/c15-8-11(9-16)10-19-13-4-2-12(3-5-13)14-17-6-1-7-18-14/h1-8H,9-10,16H2/b11-8+.
What are the key properties of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine has a molecular weight of 259.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 146427600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).