2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one

C16H27F3O2 — CID 155200982

IUPAC2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCC(C)CCOC(C)(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3O2/c1-11(2)9-10-21-15(3,4)14(20)12-5-7-13(8-6-12)16(17,18)19/h11-13H,5-10H2,1-4H3
InChIKeyNQJAHXXWYCGNQG-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.77
Rot. Bonds6

About 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one

2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one (PubChem CID 155200982) has the molecular formula C16H27F3O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
PubChem CID155200982
Molecular FormulaC16H27F3O2
Molecular Weight308.38 g/mol
Exact Mass308.20
IUPAC Name2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
SMILESCC(C)CCOC(C)(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H27F3O2/c1-11(2)9-10-21-15(3,4)14(20)12-5-7-13(8-6-12)16(17,18)19/h11-13H,5-10H2,1-4H3
InChIKeyNQJAHXXWYCGNQG-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohexyl-2-fluoro-2-(trifluoromethoxy)ethan-1-one
CID 21730841
Ethyl 4-(4,4-difluorocyclohexyl)-2-oxobutanoate
CID 86710078
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylpropan-1-one
CID 89692015
1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692478
1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692481
1-[(2R)-4,4-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692494
1-[2-(Fluoromethyl)oxan-2-yl]-2-methylpropan-1-one
CID 89692615
1-(4,4-Difluoro-1-methoxycyclohexyl)ethanone
CID 89694477
1-[(2R)-6,6-difluoro-2-methyloxepan-2-yl]propan-1-one
CID 117815670
1-[(2R)-5-fluoro-2,5-dimethyloxan-2-yl]-2-methylpropan-1-one
CID 117828024
1-[(2R)-6,6-difluoro-2-methyloxepan-2-yl]ethanone
CID 117828994
1-[2-(Fluoromethyl)oxan-2-yl]-2-methylpentan-1-one
CID 130455864

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one (CID 155200982) is 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one is CC(C)CCOC(C)(C)C(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one?
The InChIKey is NQJAHXXWYCGNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O2/c1-11(2)9-10-21-15(3,4)14(20)12-5-7-13(8-6-12)16(17,18)19/h11-13H,5-10H2,1-4H3.
What are the key properties of 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one?
2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one has a molecular weight of 308.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 155200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).