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

C12H20F3NO — CID 116604203

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one
SMILESCC1CCC(CN)(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-9-2-5-11(8-16,6-3-9)10(17)4-7-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeySAURXNHOWSOHQG-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.05
Rot. Bonds4

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

1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one (PubChem CID 116604203) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one
PubChem CID116604203
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one
SMILESCC1CCC(CN)(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO/c1-9-2-5-11(8-16,6-3-9)10(17)4-7-12(13,14)15/h9H,2-8,16H2,1H3
InChIKeySAURXNHOWSOHQG-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one (CID 116604203) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one is CC1CCC(CN)(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is SAURXNHOWSOHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9-2-5-11(8-16,6-3-9)10(17)4-7-12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one?
1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).