4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

C13H21F3O2 — CID 105131614

IUPAC4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCOCCC(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O2/c1-9(7-8-18-2)12(17)10-3-5-11(6-4-10)13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyWGOMYIAMYNMXRU-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.60
Rot. Bonds5

About 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one

4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105131614) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105131614
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCOCCC(C)C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O2/c1-9(7-8-18-2)12(17)10-3-5-11(6-4-10)13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyWGOMYIAMYNMXRU-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105131614) is 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is COCCC(C)C(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is WGOMYIAMYNMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-9(7-8-18-2)12(17)10-3-5-11(6-4-10)13(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one?
4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one has a molecular weight of 266.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105131614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).