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

C16H19F3N4O — CID 146512151

IUPAC(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7+
InChIKeyXKSJWCVBPUDCGR-YRNVUSSQSA-N
MW340.35 g/mol
LogP3.65
Rot. Bonds7

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

(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512151) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512151
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7+
InChIKeyXKSJWCVBPUDCGR-YRNVUSSQSA-N
XLogP3.65
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512151) is (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is CC(C)n1nc(C(F)F)nc1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is XKSJWCVBPUDCGR-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-10(2)23-16(21-15(22-23)14(18)19)12-3-5-13(6-4-12)24-9-11(7-17)8-20/h3-7,10,14H,8-9,20H2,1-2H3/b11-7+.
What are the key properties of (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 340.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-[5-(difluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).