3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one

C14H21F3INO — CID 102091905

IUPAC3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one
SMILESCCCC/N=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/b19-10+
InChIKeyXSXNFFIMXLONLS-VXLYETTFSA-N
MW403.23 g/mol
LogP4.32
Rot. Bonds4

About 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one

3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one (PubChem CID 102091905) has the molecular formula C14H21F3INO and a molecular weight of 403.23 g/mol. Its IUPAC name is 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one.

Molecular Properties

Compound Name3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one
PubChem CID102091905
Molecular FormulaC14H21F3INO
Molecular Weight403.23 g/mol
Exact Mass403.06
IUPAC Name3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one
SMILESCCCC/N=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/b19-10+
InChIKeyXSXNFFIMXLONLS-VXLYETTFSA-N
XLogP4.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

3,3-Dimethyl-5-propyliminocyclohexan-1-one
CID 7309587
Butyl-[5,5-dimethyl-3-oxo-2-(2,2,2-trifluoroethyl-lambda3-iodanylidene)cyclohexylidene]azanium
CID 102091904
5-Ethylimino-3,3-dimethylcyclohexan-1-one
CID 7157416
2-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 56989613
3-Ethylimino-4,4-dimethylcyclohexan-1-one
CID 57031861
5-Hexylimino-3,3-dimethylcyclohexan-1-one
CID 57088225
4,4-Dimethyl-2-propyliminocyclohexan-1-one
CID 57156006
4,4-Dimethyl-3-propyliminocyclohexan-1-one
CID 57290312
5-Butylimino-3,3-dimethylcyclohexan-1-one
CID 7012697

Frequently Asked Questions

What is the IUPAC name of 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one?
The IUPAC name of 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one (CID 102091905) is 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one.
What is the SMILES notation for 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one?
The canonical SMILES for 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one is CCCC/N=C1\CC(C)(C)CC(=O)\C1=I/CC(F)(F)F.
What is the InChIKey of 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one?
The InChIKey is XSXNFFIMXLONLS-VXLYETTFSA-N. 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/b19-10+.
What are the key properties of 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one?
3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one has a molecular weight of 403.23 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-5,5-dimethyl-2-(2,2,2-trifluoroethyl-λ3-iodanylidene)cyclohexan-1-one is sourced from PubChem (CID 102091905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).