N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol

C17H22F12N2O — CID 143641684

IUPACN-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol
SMILESC/C(CC(C(F)(F)F)C(F)(F)F)=N\C1CCCCC1.[H]/N=C/CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N.C5H5F6NO/c1-8(19-9-5-3-2-4-6-9)7-10(11(13,14)15)12(16,17)18;6-4(7,8)3(13,1-2-12)5(9,10)11/h9-10H,2-7H2,1H3;2,12-13H,1H2/b19-8+;12-2+
InChIKeyZKTOJQPWXWLVRA-ODZIYJJVSA-N
MW498.35 g/mol
LogP6.79
Rot. Bonds5

About N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol

N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol (PubChem CID 143641684) has the molecular formula C17H22F12N2O and a molecular weight of 498.35 g/mol. Its IUPAC name is N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound NameN-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol
PubChem CID143641684
Molecular FormulaC17H22F12N2O
Molecular Weight498.35 g/mol
Exact Mass498.15
IUPAC NameN-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol
SMILESC/C(CC(C(F)(F)F)C(F)(F)F)=N\C1CCCCC1.[H]/N=C/CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N.C5H5F6NO/c1-8(19-9-5-3-2-4-6-9)7-10(11(13,14)15)12(16,17)18;6-4(7,8)3(13,1-2-12)5(9,10)11/h9-10H,2-7H2,1H3;2,12-13H,1H2/b19-8+;12-2+
InChIKeyZKTOJQPWXWLVRA-ODZIYJJVSA-N
XLogP6.79
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol with MolForge

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Related Compounds

N-cyclohexyl-6-methyl-3-(trifluoromethyl)hept-5-en-2-imine
CID 162565603
N-cyclohexylethanimidoyl fluoride
CID 24977694
N-cyclohexylhexan-3-imine
CID 13140474
(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
CID 87373484
3-cyclohexylimino-N-[4-(3-cyclohexyliminobutanoylamino)cyclohexyl]butanamide
CID 54169753
3,3-difluoropentan-1-imine
CID 155280926
4-[(E)-3-cyclohexylprop-2-enyl]-1,1,1,6,7,7-hexafluoro-2-(trifluoromethyl)hept-6-en-2-ol
CID 23591068
4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
CID 154081678
(E)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)oct-4-ene-2,7-diol
CID 87143588
N-cyclooctyl-1-triethylsilylethanimine
CID 101358854
tris(cyclohexyl-(N-cyclohexyl-C-methylcarbonimidoyl)azanide);neodymium(3+)
CID 11170307
N-cyclohexyl-3-methylbut-3-en-2-imine
CID 86006546

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol (CID 143641684) is N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol is C/C(CC(C(F)(F)F)C(F)(F)F)=N\C1CCCCC1.[H]/N=C/CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol?
The InChIKey is ZKTOJQPWXWLVRA-ODZIYJJVSA-N. The full InChI is InChI=1S/C12H17F6N.C5H5F6NO/c1-8(19-9-5-3-2-4-6-9)7-10(11(13,14)15)12(16,17)18;6-4(7,8)3(13,1-2-12)5(9,10)11/h9-10H,2-7H2,1H3;2,12-13H,1H2/b19-8+;12-2+.
What are the key properties of N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol?
N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol has a molecular weight of 498.35 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-imine;1,1,1-trifluoro-4-imino-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 143641684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).