1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one

C13H22F3NO — CID 79074857

IUPAC1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1(C(=O)CCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H22F3NO/c1-17(2)12(8-5-3-4-6-9-12)11(18)7-10-13(14,15)16/h3-10H2,1-2H3
InChIKeyMCLDTYZTTGMOJC-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.55
Rot. Bonds4

About 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one

1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one (PubChem CID 79074857) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one
PubChem CID79074857
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1(C(=O)CCC(F)(F)F)CCCCCC1
InChIInChI=1S/C13H22F3NO/c1-17(2)12(8-5-3-4-6-9-12)11(18)7-10-13(14,15)16/h3-10H2,1-2H3
InChIKeyMCLDTYZTTGMOJC-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one (CID 79074857) is 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one is CN(C)C1(C(=O)CCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is MCLDTYZTTGMOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-17(2)12(8-5-3-4-6-9-12)11(18)7-10-13(14,15)16/h3-10H2,1-2H3.
What are the key properties of 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one?
1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)cycloheptyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 79074857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).