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

C13H13F3N4O — CID 162369058

IUPAC(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C/F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O/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)/b8-5-
InChIKeyOSNGGOBPPKEOHT-YVMONPNESA-N
MW298.27 g/mol
LogP2.60
Rot. Bonds6

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

(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 162369058) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID162369058
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C/F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1
InChIInChI=1S/C13H13F3N4O/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)/b8-5-
InChIKeyOSNGGOBPPKEOHT-YVMONPNESA-N
XLogP2.60
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(E)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162324885
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
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
(Z)-3-fluoro-2-[[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369020
(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-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553
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
(E)-2-[[4-(1,2-benzoxazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512176

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 162369058) is (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is NC/C(=C/F)COc1ccc(-c2n[nH]c(C(F)F)n2)cc1.
What is the InChIKey of (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is OSNGGOBPPKEOHT-YVMONPNESA-N. The full InChI is InChI=1S/C13H13F3N4O/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)/b8-5-.
What are the key properties of (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 298.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 162369058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).