2-(3-fluoro-5-methylphenyl)cycloheptan-1-one

C14H17FO — CID 79705167

IUPAC2-(3-fluoro-5-methylphenyl)cycloheptan-1-one
SMILESCc1cc(F)cc(C2CCCCCC2=O)c1
InChIInChI=1S/C14H17FO/c1-10-7-11(9-12(15)8-10)13-5-3-2-4-6-14(13)16/h7-9,13H,2-6H2,1H3
InChIKeyWDONHAUODAVWLI-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.75
Rot. Bonds1

About 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one

2-(3-fluoro-5-methylphenyl)cycloheptan-1-one (PubChem CID 79705167) has the molecular formula C14H17FO and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)cycloheptan-1-one
PubChem CID79705167
Molecular FormulaC14H17FO
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name2-(3-fluoro-5-methylphenyl)cycloheptan-1-one
SMILESCc1cc(F)cc(C2CCCCCC2=O)c1
InChIInChI=1S/C14H17FO/c1-10-7-11(9-12(15)8-10)13-5-3-2-4-6-14(13)16/h7-9,13H,2-6H2,1H3
InChIKeyWDONHAUODAVWLI-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one (CID 79705167) is 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one is Cc1cc(F)cc(C2CCCCCC2=O)c1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one?
The InChIKey is WDONHAUODAVWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO/c1-10-7-11(9-12(15)8-10)13-5-3-2-4-6-14(13)16/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one?
2-(3-fluoro-5-methylphenyl)cycloheptan-1-one has a molecular weight of 220.29 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)cycloheptan-1-one is sourced from PubChem (CID 79705167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).