1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one

C12H19F3O — CID 177222048

IUPAC1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one
SMILESCCC(=O)[C@H]1CCC(C)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H19F3O/c1-3-11(16)9-5-4-8(2)6-10(7-9)12(13,14)15/h8-10H,3-7H2,1-2H3/t8?,9-,10+/m0/s1
InChIKeyZQPGRHSLNILMMZ-CBMCFHRWSA-N
MW236.28 g/mol
LogP3.97
Rot. Bonds2

About 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one

1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one (PubChem CID 177222048) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one
PubChem CID177222048
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one
SMILESCCC(=O)[C@H]1CCC(C)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H19F3O/c1-3-11(16)9-5-4-8(2)6-10(7-9)12(13,14)15/h8-10H,3-7H2,1-2H3/t8?,9-,10+/m0/s1
InChIKeyZQPGRHSLNILMMZ-CBMCFHRWSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one?
The IUPAC name of 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one (CID 177222048) is 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one.
What is the SMILES notation for 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one?
The canonical SMILES for 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one is CCC(=O)[C@H]1CCC(C)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one?
The InChIKey is ZQPGRHSLNILMMZ-CBMCFHRWSA-N. The full InChI is InChI=1S/C12H19F3O/c1-3-11(16)9-5-4-8(2)6-10(7-9)12(13,14)15/h8-10H,3-7H2,1-2H3/t8?,9-,10+/m0/s1.
What are the key properties of 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one?
1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one has a molecular weight of 236.28 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-5-methyl-3-(trifluoromethyl)cycloheptyl]propan-1-one is sourced from PubChem (CID 177222048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).