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

C15H15F3N4O — CID 146512067

IUPAC(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CC3(F)F)n2)cc1
InChIInChI=1S/C15H15F3N4O/c16-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-14(22-21-13)12-5-15(12,17)18/h1-4,6,12H,5,7-8,19H2,(H,20,21,22)/b9-6+
InChIKeyKEYPBNAJZYYQCW-RMKNXTFCSA-N
MW324.31 g/mol
LogP2.79
Rot. Bonds6

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

(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512067) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512067
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2n[nH]c(C3CC3(F)F)n2)cc1
InChIInChI=1S/C15H15F3N4O/c16-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-14(22-21-13)12-5-15(12,17)18/h1-4,6,12H,5,7-8,19H2,(H,20,21,22)/b9-6+
InChIKeyKEYPBNAJZYYQCW-RMKNXTFCSA-N
XLogP2.79
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512067) is (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2n[nH]c(C3CC3(F)F)n2)cc1.
What is the InChIKey of (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is KEYPBNAJZYYQCW-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H15F3N4O/c16-6-9(7-19)8-23-11-3-1-10(2-4-11)13-20-14(22-21-13)12-5-15(12,17)18/h1-4,6,12H,5,7-8,19H2,(H,20,21,22)/b9-6+.
What are the key properties of (E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-[5-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 324.31 g/mol, XLogP of 2.79, 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-(2,2-difluorocyclopropyl)-1H-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).