3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one

C13H21F3O — CID 105091653

IUPAC3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
SMILESCCC(C)CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3O/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyYTVVKKQBCAOEPE-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.36
Rot. Bonds4

About 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one

3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one (PubChem CID 105091653) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
PubChem CID105091653
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one
SMILESCCC(C)CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H21F3O/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)13(14,15)16/h9-11H,3-8H2,1-2H3
InChIKeyYTVVKKQBCAOEPE-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one (CID 105091653) is 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one is CCC(C)CC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one?
The InChIKey is YTVVKKQBCAOEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-3-9(2)7-12(17)10-5-4-6-11(8-10)13(14,15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one?
3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one has a molecular weight of 250.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)cyclohexyl]pentan-1-one is sourced from PubChem (CID 105091653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).