N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one

C24H36F5NO — CID 153346100

IUPACN-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
SMILESCC/C(C)=N/c1cc(F)cc(F)c1C.CC1CCC1.CCC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C11H13F2N.C8H13F3O.C5H10/c1-4-7(2)14-11-6-9(12)5-10(13)8(11)3;1-4-6(12)5-7(2,3)8(9,10)11;1-5-3-2-4-5/h5-6H,4H2,1-3H3;4-5H2,1-3H3;5H,2-4H2,1H3/b14-7+;;
InChIKeyUZBDEVZJYYRMIC-MOEKMLTRSA-N
MW449.55 g/mol
LogP8.53
Rot. Bonds5

About N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one

N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one (PubChem CID 153346100) has the molecular formula C24H36F5NO and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one.

Molecular Properties

Compound NameN-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
PubChem CID153346100
Molecular FormulaC24H36F5NO
Molecular Weight449.55 g/mol
Exact Mass449.27
IUPAC NameN-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
SMILESCC/C(C)=N/c1cc(F)cc(F)c1C.CC1CCC1.CCC(=O)CC(C)(C)C(F)(F)F
InChIInChI=1S/C11H13F2N.C8H13F3O.C5H10/c1-4-7(2)14-11-6-9(12)5-10(13)8(11)3;1-4-6(12)5-7(2,3)8(9,10)11;1-5-3-2-4-5/h5-6H,4H2,1-3H3;4-5H2,1-3H3;5H,2-4H2,1H3/b14-7+;;
InChIKeyUZBDEVZJYYRMIC-MOEKMLTRSA-N
XLogP8.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The IUPAC name of N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one (CID 153346100) is N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one.
What is the SMILES notation for N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The canonical SMILES for N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one is CC/C(C)=N/c1cc(F)cc(F)c1C.CC1CCC1.CCC(=O)CC(C)(C)C(F)(F)F.
What is the InChIKey of N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
The InChIKey is UZBDEVZJYYRMIC-MOEKMLTRSA-N. The full InChI is InChI=1S/C11H13F2N.C8H13F3O.C5H10/c1-4-7(2)14-11-6-9(12)5-10(13)8(11)3;1-4-6(12)5-7(2,3)8(9,10)11;1-5-3-2-4-5/h5-6H,4H2,1-3H3;4-5H2,1-3H3;5H,2-4H2,1H3/b14-7+;;.
What are the key properties of N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one?
N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one has a molecular weight of 449.55 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one is sourced from PubChem (CID 153346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).