3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one

C14H15F3O2 — CID 64506215

IUPAC3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
SMILESO=C1CCCCC(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3O2/c15-14(16,17)19-13-7-3-5-11(9-13)10-4-1-2-6-12(18)8-10/h3,5,7,9-10H,1-2,4,6,8H2
InChIKeyPZBLJZCSDDEZSW-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.20
Rot. Bonds2

About 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one

3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one (PubChem CID 64506215) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
PubChem CID64506215
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one
SMILESO=C1CCCCC(c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C14H15F3O2/c15-14(16,17)19-13-7-3-5-11(9-13)10-4-1-2-6-12(18)8-10/h3,5,7,9-10H,1-2,4,6,8H2
InChIKeyPZBLJZCSDDEZSW-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-Methoxyphenyl)cyclohexanone
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1,1,1-Trifluoro-8-(3-biphenylyloxy)-2-octanone
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1-[2-(4-Methoxyphenyl)cyclopropyl]-1-ethanone
CID 3602967
1,1,1-Trifluoro-6-(4-methoxy-phenyl)-2-hexanone
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1-(3-(Trifluoromethoxy)phenyl)ethanone
CID 737161
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one (CID 64506215) is 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one is O=C1CCCCC(c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one?
The InChIKey is PZBLJZCSDDEZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c15-14(16,17)19-13-7-3-5-11(9-13)10-4-1-2-6-12(18)8-10/h3,5,7,9-10H,1-2,4,6,8H2.
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one?
3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one has a molecular weight of 272.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]cycloheptan-1-one is sourced from PubChem (CID 64506215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).