3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one

C19H20F2O2 — CID 134846760

IUPAC3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one
SMILESO=C(Cc1ccccc1)C(F)(F)CCCOCc1ccccc1
InChIInChI=1S/C19H20F2O2/c20-19(21,18(22)14-16-8-3-1-4-9-16)12-7-13-23-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyIHDJDOGSGJLYNZ-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.43
Rot. Bonds9

About 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one

3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one (PubChem CID 134846760) has the molecular formula C19H20F2O2 and a molecular weight of 318.36 g/mol. Its IUPAC name is 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one.

Molecular Properties

Compound Name3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one
PubChem CID134846760
Molecular FormulaC19H20F2O2
Molecular Weight318.36 g/mol
Exact Mass318.14
IUPAC Name3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one
SMILESO=C(Cc1ccccc1)C(F)(F)CCCOCc1ccccc1
InChIInChI=1S/C19H20F2O2/c20-19(21,18(22)14-16-8-3-1-4-9-16)12-7-13-23-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyIHDJDOGSGJLYNZ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one?
The IUPAC name of 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one (CID 134846760) is 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one.
What is the SMILES notation for 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one?
The canonical SMILES for 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one is O=C(Cc1ccccc1)C(F)(F)CCCOCc1ccccc1.
What is the InChIKey of 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one?
The InChIKey is IHDJDOGSGJLYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2O2/c20-19(21,18(22)14-16-8-3-1-4-9-16)12-7-13-23-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2.
What are the key properties of 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one?
3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one has a molecular weight of 318.36 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-phenyl-6-phenylmethoxyhexan-2-one is sourced from PubChem (CID 134846760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).