(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine

C14H14F4N4O — CID 146512013

IUPAC(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(CC(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F4N4O/c15-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-12(21-22-13)5-14(16,17)18/h1-4,6H,5,7-8,19H2,(H,20,21,22)/b9-6+
InChIKeyNXOIWDZFTMUQLX-RMKNXTFCSA-N
MW330.29 g/mol
LogP2.77
Rot. Bonds6

About (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512013) has the molecular formula C14H14F4N4O and a molecular weight of 330.29 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512013
Molecular FormulaC14H14F4N4O
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(CC(F)(F)F)n2)cc1
InChIInChI=1S/C14H14F4N4O/c15-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-12(21-22-13)5-14(16,17)18/h1-4,6H,5,7-8,19H2,(H,20,21,22)/b9-6+
InChIKeyNXOIWDZFTMUQLX-RMKNXTFCSA-N
XLogP2.77
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine with MolForge

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Related Compounds

(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-(difluoromethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162324885
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
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
(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-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314655
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (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) is (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2n[nH]c(CC(F)(F)F)n2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is NXOIWDZFTMUQLX-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H14F4N4O/c15-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-12(21-22-13)5-14(16,17)18/h1-4,6H,5,7-8,19H2,(H,20,21,22)/b9-6+.
What are the key properties of (E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 330.29 g/mol, XLogP of 2.77, 6 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-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).