2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one

C14H13F3O2 — CID 44820116

IUPAC2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H13F3O2/c1-13(2)8-11(18)7-12(19-13)9-3-5-10(6-4-9)14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyBKLSKKSPFGVONO-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.81
Rot. Bonds1

About 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one

2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one (PubChem CID 44820116) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
PubChem CID44820116
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
SMILESCC1(C)CC(=O)C=C(c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C14H13F3O2/c1-13(2)8-11(18)7-12(19-13)9-3-5-10(6-4-9)14(15,16)17/h3-7H,8H2,1-2H3
InChIKeyBKLSKKSPFGVONO-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohex-2-en-1-one
CID 65177291
3,5,5-trimethyl-2-[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 164668996
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
CID 134387048
4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide
CID 164685113
(7R,11S)-3,3-dimethyl-7-phenyl-11-[4-[4-(trifluoromethyl)phenyl]phenyl]-2,4-dioxaspiro[5.5]undecane-1,5,9-trione
CID 101430018
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
5-bromo-7-hydroxy-7-methyl-3-[4-(trifluoromethyl)phenyl]isochromene-6,8-dione
CID 162608742
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
CID 56647379
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
CID 24799783
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
CID 54243682

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one?
The IUPAC name of 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one (CID 44820116) is 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one?
The canonical SMILES for 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one is CC1(C)CC(=O)C=C(c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one?
The InChIKey is BKLSKKSPFGVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-13(2)8-11(18)7-12(19-13)9-3-5-10(6-4-9)14(15,16)17/h3-7H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one?
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one has a molecular weight of 270.25 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one is sourced from PubChem (CID 44820116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).