2,2-difluoro-3-hydroxy-1-phenyloctan-1-one

C14H18F2O2 — CID 86073360

IUPAC2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
SMILESCCCCCC(O)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C14H18F2O2/c1-2-3-5-10-12(17)14(15,16)13(18)11-8-6-4-7-9-11/h4,6-9,12,17H,2-3,5,10H2,1H3
InChIKeyHGYJZWJXESUXGW-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.45
Rot. Bonds7

About 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one

2,2-difluoro-3-hydroxy-1-phenyloctan-1-one (PubChem CID 86073360) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
PubChem CID86073360
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name2,2-difluoro-3-hydroxy-1-phenyloctan-1-one
SMILESCCCCCC(O)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C14H18F2O2/c1-2-3-5-10-12(17)14(15,16)13(18)11-8-6-4-7-9-11/h4,6-9,12,17H,2-3,5,10H2,1H3
InChIKeyHGYJZWJXESUXGW-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.45
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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Related Compounds

2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
benzoic acid;decan-5-ol
CID 71345643
2-pentyl-1-phenylheptan-1-one
CID 67882345
3,3-difluoro-4-hydroxynonan-2-one
CID 100955268
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
(2S,3R)-N-benzyl-2-bromo-2-fluoro-3-hydroxyoctanamide
CID 71740857
2,2-difluoro-3-hydroxy-4-methyl-1-phenylpentan-1-one
CID 10513528
3-hydroxy-1-phenyloctan-1-one
CID 11127809
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
2-fluoro-1-phenylhexan-1-one
CID 165359070
1-hydroxydecyl benzoate
CID 54112556
2-benzoyldodecanamide
CID 87280750

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one (CID 86073360) is 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one is CCCCCC(O)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one?
The InChIKey is HGYJZWJXESUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-2-3-5-10-12(17)14(15,16)13(18)11-8-6-4-7-9-11/h4,6-9,12,17H,2-3,5,10H2,1H3.
What are the key properties of 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one?
2,2-difluoro-3-hydroxy-1-phenyloctan-1-one has a molecular weight of 256.29 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-1-phenyloctan-1-one is sourced from PubChem (CID 86073360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).