cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium

C19H27F3NO2+ — CID 71523493

IUPACcyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium
SMILESCC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3NO2/c1-14(13-23(2,3)17-7-5-4-6-8-17)25-18(24)15-9-11-16(12-10-15)19(20,21)22/h9-12,14,17H,4-8,13H2,1-3H3/q+1
InChIKeyCYCBGVLBXUFYHF-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.66
Rot. Bonds5

About cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium

cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium (PubChem CID 71523493) has the molecular formula C19H27F3NO2+ and a molecular weight of 358.42 g/mol. Its IUPAC name is cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium.

Molecular Properties

Compound Namecyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium
PubChem CID71523493
Molecular FormulaC19H27F3NO2+
Molecular Weight358.42 g/mol
Exact Mass358.20
IUPAC Namecyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium
SMILESCC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3NO2/c1-14(13-23(2,3)17-7-5-4-6-8-17)25-18(24)15-9-11-16(12-10-15)19(20,21)22/h9-12,14,17H,4-8,13H2,1-3H3/q+1
InChIKeyCYCBGVLBXUFYHF-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium?
The IUPAC name of cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium (CID 71523493) is cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium.
What is the SMILES notation for cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium?
The canonical SMILES for cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium is CC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium?
The InChIKey is CYCBGVLBXUFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3NO2/c1-14(13-23(2,3)17-7-5-4-6-8-17)25-18(24)15-9-11-16(12-10-15)19(20,21)22/h9-12,14,17H,4-8,13H2,1-3H3/q+1.
What are the key properties of cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium?
cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium has a molecular weight of 358.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dimethyl-[2-[4-(trifluoromethyl)benzoyl]oxypropyl]azanium is sourced from PubChem (CID 71523493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).