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

C15H16F4N4O — CID 146512152

IUPAC(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(CC(F)(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C15H16F4N4O/c1-23-14(21-13(22-23)6-15(17,18)19)11-2-4-12(5-3-11)24-9-10(7-16)8-20/h2-5,7H,6,8-9,20H2,1H3/b10-7+
InChIKeyRAJBEUNKDYUIPR-JXMROGBWSA-N
MW344.31 g/mol
LogP2.78
Rot. Bonds6

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

(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (PubChem CID 146512152) has the molecular formula C15H16F4N4O and a molecular weight of 344.31 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
PubChem CID146512152
Molecular FormulaC15H16F4N4O
Molecular Weight344.31 g/mol
Exact Mass344.13
IUPAC Name(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
SMILESCn1nc(CC(F)(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C15H16F4N4O/c1-23-14(21-13(22-23)6-15(17,18)19)11-2-4-12(5-3-11)24-9-10(7-16)8-20/h2-5,7H,6,8-9,20H2,1H3/b10-7+
InChIKeyRAJBEUNKDYUIPR-JXMROGBWSA-N
XLogP2.78
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine (CID 146512152) is (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is Cn1nc(CC(F)(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is RAJBEUNKDYUIPR-JXMROGBWSA-N. The full InChI is InChI=1S/C15H16F4N4O/c1-23-14(21-13(22-23)6-15(17,18)19)11-2-4-12(5-3-11)24-9-10(7-16)8-20/h2-5,7H,6,8-9,20H2,1H3/b10-7+.
What are the key properties of (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 344.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 146512152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).