1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one

C11H18F3NO — CID 116579397

IUPAC1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCC1CCCC(N)(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8-3-2-5-10(15,7-8)9(16)4-6-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyNXBKIDVNBMKMRI-UHFFFAOYSA-N
MW237.26 g/mol
LogP2.81
Rot. Bonds3

About 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one

1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one (PubChem CID 116579397) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
PubChem CID116579397
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one
SMILESCC1CCCC(N)(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO/c1-8-3-2-5-10(15,7-8)9(16)4-6-11(12,13)14/h8H,2-7,15H2,1H3
InChIKeyNXBKIDVNBMKMRI-UHFFFAOYSA-N
XLogP2.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one (CID 116579397) is 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one is CC1CCCC(N)(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is NXBKIDVNBMKMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-8-3-2-5-10(15,7-8)9(16)4-6-11(12,13)14/h8H,2-7,15H2,1H3.
What are the key properties of 1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one?
1-(1-amino-3-methylcyclohexyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.81, 3 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)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 116579397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).