4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one

C12H20F3NO2 — CID 79119684

IUPAC4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one
SMILESCN(CCCOCC(F)(F)F)C1CCC(=O)CC1
InChIInChI=1S/C12H20F3NO2/c1-16(10-3-5-11(17)6-4-10)7-2-8-18-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyBLAHVWDKIHISCG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.40
Rot. Bonds6

About 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one

4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one (PubChem CID 79119684) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one
PubChem CID79119684
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one
SMILESCN(CCCOCC(F)(F)F)C1CCC(=O)CC1
InChIInChI=1S/C12H20F3NO2/c1-16(10-3-5-11(17)6-4-10)7-2-8-18-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyBLAHVWDKIHISCG-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one?
The IUPAC name of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one (CID 79119684) is 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one.
What is the SMILES notation for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one?
The canonical SMILES for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one is CN(CCCOCC(F)(F)F)C1CCC(=O)CC1.
What is the InChIKey of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one?
The InChIKey is BLAHVWDKIHISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-16(10-3-5-11(17)6-4-10)7-2-8-18-9-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one?
4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one has a molecular weight of 267.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]cyclohexan-1-one is sourced from PubChem (CID 79119684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).