1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one

C13H16ClFO — CID 81044873

IUPAC1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C13H16ClFO/c1-3-4-5-6-13(16)10-7-9(2)12(15)8-11(10)14/h7-8H,3-6H2,1-2H3
InChIKeyKVTWKHSPWAFDSK-UHFFFAOYSA-N
MW242.72 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one

1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one (PubChem CID 81044873) has the molecular formula C13H16ClFO and a molecular weight of 242.72 g/mol. Its IUPAC name is 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
PubChem CID81044873
Molecular FormulaC13H16ClFO
Molecular Weight242.72 g/mol
Exact Mass242.09
IUPAC Name1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C13H16ClFO/c1-3-4-5-6-13(16)10-7-9(2)12(15)8-11(10)14/h7-8H,3-6H2,1-2H3
InChIKeyKVTWKHSPWAFDSK-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2,4,5-trifluorophenyl)decan-1-one
CID 103301401
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
2-[2-(2-chloro-4-fluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 81045571

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one?
The IUPAC name of 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one (CID 81044873) is 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one.
What is the SMILES notation for 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one?
The canonical SMILES for 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one is CCCCCC(=O)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one?
The InChIKey is KVTWKHSPWAFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO/c1-3-4-5-6-13(16)10-7-9(2)12(15)8-11(10)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one?
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one has a molecular weight of 242.72 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one is sourced from PubChem (CID 81044873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).