5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one

C18H18ClFO — CID 143928439

IUPAC5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
SMILESCC(Cl)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H18ClFO/c1-12(19)10-18(21)13(2)15-8-9-16(17(20)11-15)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3
InChIKeyJWXOOOVHTYRELR-UHFFFAOYSA-N
MW304.79 g/mol
LogP5.18
Rot. Bonds5

About 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one

5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one (PubChem CID 143928439) has the molecular formula C18H18ClFO and a molecular weight of 304.79 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
PubChem CID143928439
Molecular FormulaC18H18ClFO
Molecular Weight304.79 g/mol
Exact Mass304.10
IUPAC Name5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
SMILESCC(Cl)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H18ClFO/c1-12(19)10-18(21)13(2)15-8-9-16(17(20)11-15)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3
InChIKeyJWXOOOVHTYRELR-UHFFFAOYSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.79
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one?
The IUPAC name of 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one (CID 143928439) is 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one.
What is the SMILES notation for 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one?
The canonical SMILES for 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one is CC(Cl)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one?
The InChIKey is JWXOOOVHTYRELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO/c1-12(19)10-18(21)13(2)15-8-9-16(17(20)11-15)14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3.
What are the key properties of 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one?
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one has a molecular weight of 304.79 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one is sourced from PubChem (CID 143928439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).