1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one

C11H18F3NO — CID 116600753

IUPAC1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one
SMILESNCC1(C(=O)CCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18F3NO/c12-11(13,14)7-4-9(16)10(8-15)5-2-1-3-6-10/h1-8,15H2
InChIKeyIIRFWWTUCRGQQI-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.81
Rot. Bonds4

About 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one

1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one (PubChem CID 116600753) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one
PubChem CID116600753
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one
SMILESNCC1(C(=O)CCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18F3NO/c12-11(13,14)7-4-9(16)10(8-15)5-2-1-3-6-10/h1-8,15H2
InChIKeyIIRFWWTUCRGQQI-UHFFFAOYSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.81
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]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one (CID 116600753) is 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one is NCC1(C(=O)CCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is IIRFWWTUCRGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c12-11(13,14)7-4-9(16)10(8-15)5-2-1-3-6-10/h1-8,15H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one?
1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116600753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).