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

C13H17FO — CID 83925693

IUPAC5-(2-fluoro-4-methylphenyl)hexan-2-one
SMILESCC(=O)CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C13H17FO/c1-9-4-7-12(13(14)8-9)10(2)5-6-11(3)15/h4,7-8,10H,5-6H2,1-3H3
InChIKeyNBHVJOIYENJLMQ-UHFFFAOYSA-N
MW208.28 g/mol
LogP3.61
Rot. Bonds4

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

5-(2-fluoro-4-methylphenyl)hexan-2-one (PubChem CID 83925693) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is 5-(2-fluoro-4-methylphenyl)hexan-2-one.

Molecular Properties

Compound Name5-(2-fluoro-4-methylphenyl)hexan-2-one
PubChem CID83925693
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name5-(2-fluoro-4-methylphenyl)hexan-2-one
SMILESCC(=O)CCC(C)c1ccc(C)cc1F
InChIInChI=1S/C13H17FO/c1-9-4-7-12(13(14)8-9)10(2)5-6-11(3)15/h4,7-8,10H,5-6H2,1-3H3
InChIKeyNBHVJOIYENJLMQ-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2,3-difluorophenyl)hexan-2-one
CID 83925446
1-butan-2-yl-2-fluoro-4-methylbenzene;ethane
CID 165138554
5-(2,6-difluorophenyl)hexan-2-one
CID 83925322
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
3-(2-fluoro-4-methylphenyl)butanethioamide
CID 83925748
5-(2,5-dimethylphenyl)-6-methylheptan-2-one
CID 86148672
2-fluoro-4-methyl-1-pent-4-yn-2-ylbenzene
CID 83925728
(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
CID 14889909
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
(2-fluoro-4-methylphenyl)methanediol
CID 129136979
1-[2-[(2R)-4-hydroxybutan-2-yl]-5-methylphenyl]pentan-1-one
CID 10824465
2-(2-fluoro-4-methylphenyl)butanedioic acid
CID 165450976

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methylphenyl)hexan-2-one?
The IUPAC name of 5-(2-fluoro-4-methylphenyl)hexan-2-one (CID 83925693) is 5-(2-fluoro-4-methylphenyl)hexan-2-one.
What is the SMILES notation for 5-(2-fluoro-4-methylphenyl)hexan-2-one?
The canonical SMILES for 5-(2-fluoro-4-methylphenyl)hexan-2-one is CC(=O)CCC(C)c1ccc(C)cc1F.
What is the InChIKey of 5-(2-fluoro-4-methylphenyl)hexan-2-one?
The InChIKey is NBHVJOIYENJLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO/c1-9-4-7-12(13(14)8-9)10(2)5-6-11(3)15/h4,7-8,10H,5-6H2,1-3H3.
What are the key properties of 5-(2-fluoro-4-methylphenyl)hexan-2-one?
5-(2-fluoro-4-methylphenyl)hexan-2-one has a molecular weight of 208.28 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methylphenyl)hexan-2-one is sourced from PubChem (CID 83925693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).