1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine

C25H39F3N2O2 — CID 153345732

IUPAC1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine
SMILESCC1CCC1.CCC(=O)CC1(O)CCC1.CCC/C(C)=N/c1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C12H15F3N2.C8H14O2.C5H10/c1-4-5-8(2)16-10-6-7-11(12(13,14)15)17-9(10)3;1-2-7(9)6-8(10)4-3-5-8;1-5-3-2-4-5/h6-7H,4-5H2,1-3H3;10H,2-6H2,1H3;5H,2-4H2,1H3/b16-8+;;
InChIKeyLRSCWHJTBZRGGJ-RFZNCAAWSA-N
MW456.59 g/mol
LogP7.38
Rot. Bonds6

About 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine

1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine (PubChem CID 153345732) has the molecular formula C25H39F3N2O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine.

Molecular Properties

Compound Name1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine
PubChem CID153345732
Molecular FormulaC25H39F3N2O2
Molecular Weight456.59 g/mol
Exact Mass456.30
IUPAC Name1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine
SMILESCC1CCC1.CCC(=O)CC1(O)CCC1.CCC/C(C)=N/c1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C12H15F3N2.C8H14O2.C5H10/c1-4-5-8(2)16-10-6-7-11(12(13,14)15)17-9(10)3;1-2-7(9)6-8(10)4-3-5-8;1-5-3-2-4-5/h6-7H,4-5H2,1-3H3;10H,2-6H2,1H3;5H,2-4H2,1H3/b16-8+;;
InChIKeyLRSCWHJTBZRGGJ-RFZNCAAWSA-N
XLogP7.38
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-2-imine
CID 153345928
1,1-dimethylcyclobutane;N-(5-fluoro-2-methylphenyl)butan-2-imine;1-[1-(trifluoromethyl)cyclopropyl]butan-2-one
CID 153345825
5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345639
(3-methylpiperidin-1-yl)-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134005087
N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
CID 153346100
2,3-dimethyl-6-(trifluoromethyl)pyridine;propan-2-one
CID 143235788
2-[1-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutyl]acetic acid
CID 119218100
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
3-methyl-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 167670286
2-methyl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 28875322
N-cyclohexyl-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31852499
1,4-dimethylcyclohexane;1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone;N,N,2-trimethylquinazolin-4-amine
CID 142229547

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine?
The IUPAC name of 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine (CID 153345732) is 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine.
What is the SMILES notation for 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine?
The canonical SMILES for 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine is CC1CCC1.CCC(=O)CC1(O)CCC1.CCC/C(C)=N/c1ccc(C(F)(F)F)nc1C.
What is the InChIKey of 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine?
The InChIKey is LRSCWHJTBZRGGJ-RFZNCAAWSA-N. The full InChI is InChI=1S/C12H15F3N2.C8H14O2.C5H10/c1-4-5-8(2)16-10-6-7-11(12(13,14)15)17-9(10)3;1-2-7(9)6-8(10)4-3-5-8;1-5-3-2-4-5/h6-7H,4-5H2,1-3H3;10H,2-6H2,1H3;5H,2-4H2,1H3/b16-8+;;.
What are the key properties of 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine?
1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine has a molecular weight of 456.59 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine is sourced from PubChem (CID 153345732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).