(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride

C13H14ClF3N4O — CID 162324885

IUPAC(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O.ClH/c14-5-8(6-17)7-21-10-3-1-9(2-4-10)12-18-13(11(15)16)20-19-12;/h1-5,11H,6-7,17H2,(H,18,19,20);1H/b8-5+;
InChIKeyINPOGHJYVGEBFQ-HAAWTFQLSA-N
MW334.73 g/mol
LogP3.02
Rot. Bonds6

About (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride

(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (PubChem CID 162324885) has the molecular formula C13H14ClF3N4O and a molecular weight of 334.73 g/mol. Its IUPAC name is (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
PubChem CID162324885
Molecular FormulaC13H14ClF3N4O
Molecular Weight334.73 g/mol
Exact Mass334.08
IUPAC Name(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O.ClH/c14-5-8(6-17)7-21-10-3-1-9(2-4-10)12-18-13(11(15)16)20-19-12;/h1-5,11H,6-7,17H2,(H,18,19,20);1H/b8-5+;
InChIKeyINPOGHJYVGEBFQ-HAAWTFQLSA-N
XLogP3.02
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369058
2-[3-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1H-1,2,4-triazol-5-yl]-3-chloropropan-1-ol;carbanide;tungsten;hydrochloride
CID 159858435
(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
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(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-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
CID 159110918
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744
(Z)-3-fluoro-2-[[4-[1-methyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 162369065

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (CID 162324885) is (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is Cl.NC/C(=C\F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1.
What is the InChIKey of (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The InChIKey is INPOGHJYVGEBFQ-HAAWTFQLSA-N. The full InChI is InChI=1S/C13H13F3N4O.ClH/c14-5-8(6-17)7-21-10-3-1-9(2-4-10)12-18-13(11(15)16)20-19-12;/h1-5,11H,6-7,17H2,(H,18,19,20);1H/b8-5+;.
What are the key properties of (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride has a molecular weight of 334.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 162324885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).