1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one

C12H20F3NO — CID 116579346

IUPAC1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one
SMILESCC1CCCC(N)(C(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9-4-2-6-11(16,8-9)10(17)5-3-7-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyTZMOZPMOZJOREP-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.20
Rot. Bonds4

About 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one

1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one (PubChem CID 116579346) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one
PubChem CID116579346
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one
SMILESCC1CCCC(N)(C(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO/c1-9-4-2-6-11(16,8-9)10(17)5-3-7-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyTZMOZPMOZJOREP-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one (CID 116579346) is 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one is CC1CCCC(N)(C(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is TZMOZPMOZJOREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9-4-2-6-11(16,8-9)10(17)5-3-7-12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one?
1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methylcyclohexyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 116579346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).