(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

C15H5F7O — CID 8853474

IUPAC(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F
InChIInChI=1S/C15H5F7O/c16-7-2-1-3-8(17)10(7)9(23)5-4-6-11(18)13(20)15(22)14(21)12(6)19/h1-5H/b5-4+
InChIKeyJJROQWOOJTZPDK-SNAWJCMRSA-N
MW334.19 g/mol
LogP4.56
Rot. Bonds3

About (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one

(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 8853474) has the molecular formula C15H5F7O and a molecular weight of 334.19 g/mol. Its IUPAC name is (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID8853474
Molecular FormulaC15H5F7O
Molecular Weight334.19 g/mol
Exact Mass334.02
IUPAC Name(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F
InChIInChI=1S/C15H5F7O/c16-7-2-1-3-8(17)10(7)9(23)5-4-6-11(18)13(20)15(22)14(21)12(6)19/h1-5H/b5-4+
InChIKeyJJROQWOOJTZPDK-SNAWJCMRSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853750
(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 9448324
(E)-1-(2-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 6160846
(E)-1-(2,6-difluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8853497
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(3-bromo-4-methoxyphenyl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853588
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 8853474) is (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1c(F)cccc1F.
What is the InChIKey of (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is JJROQWOOJTZPDK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H5F7O/c16-7-2-1-3-8(17)10(7)9(23)5-4-6-11(18)13(20)15(22)14(21)12(6)19/h1-5H/b5-4+.
What are the key properties of (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 334.19 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8853474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).