(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one

C16H12F2O — CID 59347721

IUPAC(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2O/c1-11(9-12-5-3-2-4-6-12)16(19)14-10-13(17)7-8-15(14)18/h2-10H,1H3/b11-9+
InChIKeyWTWOWZCYVIYECW-PKNBQFBNSA-N
MW258.27 g/mol
LogP4.25
Rot. Bonds3

About (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one

(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 59347721) has the molecular formula C16H12F2O and a molecular weight of 258.27 g/mol. Its IUPAC name is (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one
PubChem CID59347721
Molecular FormulaC16H12F2O
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)c1cc(F)ccc1F
InChIInChI=1S/C16H12F2O/c1-11(9-12-5-3-2-4-6-12)16(19)14-10-13(17)7-8-15(14)18/h2-10H,1H3/b11-9+
InChIKeyWTWOWZCYVIYECW-PKNBQFBNSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(2-bromophenyl)-(2,5-difluorophenyl)methanone
CID 43159861
(E)-N-(3,4-difluorophenyl)-2-methyl-3-phenylprop-2-enamide
CID 6140397
2-bromo-1-(2,5-difluorophenyl)-2,2-difluoroethanone
CID 130136879
2-(2,5-difluorophenyl)-N-methyl-2-oxoacetamide
CID 82112280
(E)-3-(4-fluorophenyl)-2-methylprop-2-enoate;triphenylstannanylium
CID 71530301
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methanone
CID 43337432
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one (CID 59347721) is (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)c1cc(F)ccc1F.
What is the InChIKey of (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is WTWOWZCYVIYECW-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H12F2O/c1-11(9-12-5-3-2-4-6-12)16(19)14-10-13(17)7-8-15(14)18/h2-10H,1H3/b11-9+.
What are the key properties of (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 258.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-difluorophenyl)-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 59347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).