butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium

C14H22F3INO+ — CID 102091904

IUPACbutyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium
SMILESCCCC/[NH+]=C1\CC(C)(C)CC(=O)\C1=I/CC(F)(F)F
InChIInChI=1S/C14H21F3INO/c1-4-5-6-19-10-7-13(2,3)8-11(20)12(10)18-9-14(15,16)17/h4-9H2,1-3H3/p+1/b19-10+
InChIKeyXSXNFFIMXLONLS-VXLYETTFSA-O
MW404.23 g/mol
LogP2.40
Rot. Bonds4

About butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium

butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium (PubChem CID 102091904) has the molecular formula C14H22F3INO+ and a molecular weight of 404.23 g/mol. Its IUPAC name is butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium.

Molecular Properties

Compound Namebutyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium
PubChem CID102091904
Molecular FormulaC14H22F3INO+
Molecular Weight404.23 g/mol
Exact Mass404.07
IUPAC Namebutyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium
SMILESCCCC/[NH+]=C1\CC(C)(C)CC(=O)\C1=I/CC(F)(F)F
InChIInChI=1S/C14H21F3INO/c1-4-5-6-19-10-7-13(2,3)8-11(20)12(10)18-9-14(15,16)17/h4-9H2,1-3H3/p+1/b19-10+
InChIKeyXSXNFFIMXLONLS-VXLYETTFSA-O
XLogP2.40
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium with MolForge

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

Launch Full Analysis

Related Compounds

3-Butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-lambda3-iodanylidene)cyclohexan-1-one
CID 102091905

Frequently Asked Questions

What is the IUPAC name of butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium?
The IUPAC name of butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium (CID 102091904) is butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium.
What is the SMILES notation for butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium?
The canonical SMILES for butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium is CCCC/[NH+]=C1\CC(C)(C)CC(=O)\C1=I/CC(F)(F)F.
What is the InChIKey of butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium?
The InChIKey is XSXNFFIMXLONLS-VXLYETTFSA-O. The full InChI is InChI=1S/C14H21F3INO/c1-4-5-6-19-10-7-13(2,3)8-11(20)12(10)18-9-14(15,16)17/h4-9H2,1-3H3/p+1/b19-10+.
What are the key properties of butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium?
butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium has a molecular weight of 404.23 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexylidene]azanium is sourced from PubChem (CID 102091904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).