(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C18H12F3N3O2 — CID 25475227

IUPAC(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H12F3N3O2/c19-15-8-12(4-6-16(15)24-11-22-10-23-24)5-7-17(25)13-2-1-3-14(9-13)26-18(20)21/h1-11,18H/b7-5+
InChIKeyFAJNUBWAUCHJTP-FNORWQNLSA-N
MW359.31 g/mol
LogP3.90
Rot. Bonds6

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 25475227) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID25475227
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc(OC(F)F)c1
InChIInChI=1S/C18H12F3N3O2/c19-15-8-12(4-6-16(15)24-11-22-10-23-24)5-7-17(25)13-2-1-3-14(9-13)26-18(20)21/h1-11,18H/b7-5+
InChIKeyFAJNUBWAUCHJTP-FNORWQNLSA-N
XLogP3.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 25475227) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(-n2cncn2)c(F)c1)c1cccc(OC(F)F)c1.
What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is FAJNUBWAUCHJTP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c19-15-8-12(4-6-16(15)24-11-22-10-23-24)5-7-17(25)13-2-1-3-14(9-13)26-18(20)21/h1-11,18H/b7-5+.
What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 359.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 25475227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).