1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one

C12H20F3NO — CID 116600702

IUPAC1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one
SMILESNCC1(C(=O)CCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H20F3NO/c13-12(14,15)8-4-5-10(17)11(9-16)6-2-1-3-7-11/h1-9,16H2
InChIKeyREJLKYOFISZWPF-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one

1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one (PubChem CID 116600702) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one
PubChem CID116600702
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one
SMILESNCC1(C(=O)CCCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H20F3NO/c13-12(14,15)8-4-5-10(17)11(9-16)6-2-1-3-7-11/h1-9,16H2
InChIKeyREJLKYOFISZWPF-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one (CID 116600702) is 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one is NCC1(C(=O)CCCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one?
The InChIKey is REJLKYOFISZWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c13-12(14,15)8-4-5-10(17)11(9-16)6-2-1-3-7-11/h1-9,16H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one?
1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 116600702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).