2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one

C18H26F2O2 — CID 10086880

IUPAC2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one
SMILESO=C(c1ccccc1)C(F)(F)CCCCCCCCCCO
InChIInChI=1S/C18H26F2O2/c19-18(20,17(22)16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-21/h7-9,12-13,21H,1-6,10-11,14-15H2
InChIKeyYMKFKSSARUIAOW-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.01
Rot. Bonds12

About 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one

2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one (PubChem CID 10086880) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one.

Molecular Properties

Compound Name2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one
PubChem CID10086880
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one
SMILESO=C(c1ccccc1)C(F)(F)CCCCCCCCCCO
InChIInChI=1S/C18H26F2O2/c19-18(20,17(22)16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-21/h7-9,12-13,21H,1-6,10-11,14-15H2
InChIKeyYMKFKSSARUIAOW-UHFFFAOYSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
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 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one?
The IUPAC name of 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one (CID 10086880) is 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one.
What is the SMILES notation for 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one?
The canonical SMILES for 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one is O=C(c1ccccc1)C(F)(F)CCCCCCCCCCO.
What is the InChIKey of 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one?
The InChIKey is YMKFKSSARUIAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O2/c19-18(20,17(22)16-12-8-7-9-13-16)14-10-5-3-1-2-4-6-11-15-21/h7-9,12-13,21H,1-6,10-11,14-15H2.
What are the key properties of 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one?
2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one has a molecular weight of 312.40 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-12-hydroxy-1-phenyldodecan-1-one is sourced from PubChem (CID 10086880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).