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

C14H15ClFN3O — CID 162309300

IUPAC(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C14H14FN3O.ClH/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;1H/b11-8+;
InChIKeyQRWMDAQVVXZVDB-YGCVIUNWSA-N
MW295.75 g/mol
LogP2.76
Rot. Bonds5

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

(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 162309300) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID162309300
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C14H14FN3O.ClH/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;1H/b11-8+;
InChIKeyQRWMDAQVVXZVDB-YGCVIUNWSA-N
XLogP2.76
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
(Z)-3-fluoro-2-[[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369020
(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162324885
(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369058
(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314655
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553
(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512176
(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
CID 159110918
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512013
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride (CID 162309300) is (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is QRWMDAQVVXZVDB-YGCVIUNWSA-N. The full InChI is InChI=1S/C14H14FN3O.ClH/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;1H/b11-8+;.
What are the key properties of (E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride?
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 295.75 g/mol, XLogP of 2.76, 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;hydrochloride is sourced from PubChem (CID 162309300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).