3-(4-fluoro-2-methylphenyl)cycloheptan-1-one

C14H17FO — CID 64504558

IUPAC3-(4-fluoro-2-methylphenyl)cycloheptan-1-one
SMILESCc1cc(F)ccc1C1CCCCC(=O)C1
InChIInChI=1S/C14H17FO/c1-10-8-12(15)6-7-14(10)11-4-2-3-5-13(16)9-11/h6-8,11H,2-5,9H2,1H3
InChIKeyJGMOWACKMXVLBR-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.75
Rot. Bonds1

About 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one

3-(4-fluoro-2-methylphenyl)cycloheptan-1-one (PubChem CID 64504558) has the molecular formula C14H17FO and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)cycloheptan-1-one
PubChem CID64504558
Molecular FormulaC14H17FO
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name3-(4-fluoro-2-methylphenyl)cycloheptan-1-one
SMILESCc1cc(F)ccc1C1CCCCC(=O)C1
InChIInChI=1S/C14H17FO/c1-10-8-12(15)6-7-14(10)11-4-2-3-5-13(16)9-11/h6-8,11H,2-5,9H2,1H3
InChIKeyJGMOWACKMXVLBR-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 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one (CID 64504558) is 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one is Cc1cc(F)ccc1C1CCCCC(=O)C1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one?
The InChIKey is JGMOWACKMXVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO/c1-10-8-12(15)6-7-14(10)11-4-2-3-5-13(16)9-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one?
3-(4-fluoro-2-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 3-(4-fluoro-2-methylphenyl)cycloheptan-1-one is sourced from PubChem (CID 64504558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).