2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one

C14H17F3O3 — CID 116709655

IUPAC2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESCOC(C(=O)c1ccccc1OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H17F3O3/c1-13(2,3)12(19-4)11(18)9-7-5-6-8-10(9)20-14(15,16)17/h5-8,12H,1-4H3
InChIKeyHNVHDGNQELLEJQ-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.83
Rot. Bonds4

About 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one

2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 116709655) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID116709655
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESCOC(C(=O)c1ccccc1OC(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H17F3O3/c1-13(2,3)12(19-4)11(18)9-7-5-6-8-10(9)20-14(15,16)17/h5-8,12H,1-4H3
InChIKeyHNVHDGNQELLEJQ-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(trifluoromethoxy)benzoate
CID 6933714
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-amino-2-phenyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 116551144
S-[2-(trifluoromethoxy)phenyl] ethanethioate
CID 125471117
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
N-(2-cyano-1-methoxypropan-2-yl)-2-(trifluoromethoxy)benzamide
CID 75497344
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
(6-methyl-2-pyridinyl)-[2-(trifluoromethoxy)phenyl]methanone
CID 63553798

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one (CID 116709655) is 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one is COC(C(=O)c1ccccc1OC(F)(F)F)C(C)(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is HNVHDGNQELLEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-13(2,3)12(19-4)11(18)9-7-5-6-8-10(9)20-14(15,16)17/h5-8,12H,1-4H3.
What are the key properties of 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 290.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 116709655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).