3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one

C15H15F3O — CID 107382752

IUPAC3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H15F3O/c16-15(17,18)13-6-3-5-11(9-13)8-12-4-1-2-7-14(19)10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyJRGHARPAIAXPIM-UHFFFAOYSA-N
MW268.28 g/mol
LogP4.32
Rot. Bonds2

About 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one

3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one (PubChem CID 107382752) has the molecular formula C15H15F3O and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one
PubChem CID107382752
Molecular FormulaC15H15F3O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cccc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H15F3O/c16-15(17,18)13-6-3-5-11(9-13)8-12-4-1-2-7-14(19)10-12/h3,5-6,9-10H,1-2,4,7-8H2
InChIKeyJRGHARPAIAXPIM-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-amine
CID 65171795
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
3-[[3-(trifluoromethyl)phenyl]methyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171974194
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;molecular hydrogen
CID 145483676
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
5-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
CID 174685755
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
8-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroquinoline
CID 63970552

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one (CID 107382752) is 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2cccc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one?
The InChIKey is JRGHARPAIAXPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O/c16-15(17,18)13-6-3-5-11(9-13)8-12-4-1-2-7-14(19)10-12/h3,5-6,9-10H,1-2,4,7-8H2.
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one?
3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one has a molecular weight of 268.28 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).