1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one

C16H11F5O — CID 162409528

IUPAC1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H11F5O/c1-8-2-4-9(5-3-8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-5H,6-7H2,1H3
InChIKeyKVYKZXPEMRTUCK-UHFFFAOYSA-N
MW314.25 g/mol
LogP4.51
Rot. Bonds4

About 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one

1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one (PubChem CID 162409528) has the molecular formula C16H11F5O and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
PubChem CID162409528
Molecular FormulaC16H11F5O
Molecular Weight314.25 g/mol
Exact Mass314.07
IUPAC Name1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESCc1ccc(C(=O)CCc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H11F5O/c1-8-2-4-9(5-3-8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-5H,6-7H2,1H3
InChIKeyKVYKZXPEMRTUCK-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 54.51
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'}

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Related Compounds

3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
3-(4-methylphenyl)-1-(3,4,5-trifluorophenyl)propan-1-one
CID 24725759
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
3-(2,5-dimethylphenyl)-1-(4-fluorophenyl)propan-1-one
CID 24726343
3-(2-hydroxy-5-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 102344252
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-[(4-fluorophenyl)methyl-methylamino]-1-(4-methylphenyl)propan-1-one
CID 62612670
1-(4-methylphenyl)-3-naphthalen-1-ylpropan-1-one
CID 82185648
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
2-(4-methylphenyl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 61078269
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one (CID 162409528) is 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one is Cc1ccc(C(=O)CCc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The InChIKey is KVYKZXPEMRTUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O/c1-8-2-4-9(5-3-8)11(22)7-6-10-12(17)14(19)16(21)15(20)13(10)18/h2-5H,6-7H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one has a molecular weight of 314.25 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one is sourced from PubChem (CID 162409528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).