1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one

C54H42F8O4 — CID 160915034

IUPAC1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one
SMILESCC(F)(F)C(=O)c1c2ccccc2cc2ccccc12.CC(F)(F)C(=O)c1cccc2ccccc12.CC(F)(F)C(=O)c1ccccc1.CC(F)(F)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H12F2O.C15H12F2O.C13H10F2O.C9H8F2O/c1-17(18,19)16(20)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15(16,17)14(18)13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-13(14,15)12(16)11-8-4-6-9-5-2-3-7-10(9)11;1-9(10,11)8(12)7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3
InChIKeySRHFPJGANMRVBQ-UHFFFAOYSA-N
MW906.91 g/mol
LogP15.22
Rot. Bonds9

About 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one

1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one (PubChem CID 160915034) has the molecular formula C54H42F8O4 and a molecular weight of 906.91 g/mol. Its IUPAC name is 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one.

Molecular Properties

Compound Name1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one
PubChem CID160915034
Molecular FormulaC54H42F8O4
Molecular Weight906.91 g/mol
Exact Mass906.30
IUPAC Name1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one
SMILESCC(F)(F)C(=O)c1c2ccccc2cc2ccccc12.CC(F)(F)C(=O)c1cccc2ccccc12.CC(F)(F)C(=O)c1ccccc1.CC(F)(F)C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H12F2O.C15H12F2O.C13H10F2O.C9H8F2O/c1-17(18,19)16(20)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15(16,17)14(18)13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-13(14,15)12(16)11-8-4-6-9-5-2-3-7-10(9)11;1-9(10,11)8(12)7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3
InChIKeySRHFPJGANMRVBQ-UHFFFAOYSA-N
XLogP15.22
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.91
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one?
The IUPAC name of 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one (CID 160915034) is 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one.
What is the SMILES notation for 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one?
The canonical SMILES for 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one is CC(F)(F)C(=O)c1c2ccccc2cc2ccccc12.CC(F)(F)C(=O)c1cccc2ccccc12.CC(F)(F)C(=O)c1ccccc1.CC(F)(F)C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one?
The InChIKey is SRHFPJGANMRVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O.C15H12F2O.C13H10F2O.C9H8F2O/c1-17(18,19)16(20)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15(16,17)14(18)13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-13(14,15)12(16)11-8-4-6-9-5-2-3-7-10(9)11;1-9(10,11)8(12)7-5-3-2-4-6-7/h2-10H,1H3;2-10H,1H3;2-8H,1H3;2-6H,1H3.
What are the key properties of 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one?
1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one has a molecular weight of 906.91 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2,2-difluoropropan-1-one;2,2-difluoro-1-naphthalen-1-ylpropan-1-one;2,2-difluoro-1-(2-phenylphenyl)propan-1-one;2,2-difluoro-1-phenylpropan-1-one is sourced from PubChem (CID 160915034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).