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

C16H9F5O — CID 9448324

IUPAC(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F5O/c1-8-4-2-3-5-9(8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-7H,1H3/b7-6+
InChIKeyIIPHVKMCZYPAFJ-VOTSOKGWSA-N
MW312.24 g/mol
LogP4.59
Rot. Bonds3

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

(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 9448324) has the molecular formula C16H9F5O and a molecular weight of 312.24 g/mol. Its IUPAC name is (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID9448324
Molecular FormulaC16H9F5O
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESCc1ccccc1C(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F5O/c1-8-4-2-3-5-9(8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-7H,1H3/b7-6+
InChIKeyIIPHVKMCZYPAFJ-VOTSOKGWSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.59
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)-1-(2-bromophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 6160846
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568
(E)-3-(4-aminophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 116605809
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
(E)-3-(4-bromophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359486
(E)-1-(2,6-difluorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8853474
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
3-(1H-imidazol-2-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 57177678

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 9448324) is (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is Cc1ccccc1C(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is IIPHVKMCZYPAFJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H9F5O/c1-8-4-2-3-5-9(8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-7H,1H3/b7-6+.
What are the key properties of (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
(E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 312.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9448324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).