(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

C18H15F8NO2 — CID 137176132

IUPAC(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)C(F)(F)C(F)(F)C(F)(F)F)/C(=N/c2ccc(F)cc2)C1
InChIInChI=1S/C18H15F8NO2/c1-15(2)7-11(27-10-5-3-9(19)4-6-10)13(12(28)8-15)14(29)16(20,21)17(22,23)18(24,25)26/h3-6,29H,7-8H2,1-2H3/b14-13+,27-11+
InChIKeyRHKALWKDEHYIEC-CTOBIQPBSA-N
MW429.31 g/mol
LogP5.93
Rot. Bonds3

About (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one

(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 137176132) has the molecular formula C18H15F8NO2 and a molecular weight of 429.31 g/mol. Its IUPAC name is (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID137176132
Molecular FormulaC18H15F8NO2
Molecular Weight429.31 g/mol
Exact Mass429.10
IUPAC Name(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(/O)C(F)(F)C(F)(F)C(F)(F)F)/C(=N/c2ccc(F)cc2)C1
InChIInChI=1S/C18H15F8NO2/c1-15(2)7-11(27-10-5-3-9(19)4-6-10)13(12(28)8-15)14(29)16(20,21)17(22,23)18(24,25)26/h3-6,29H,7-8H2,1-2H3/b14-13+,27-11+
InChIKeyRHKALWKDEHYIEC-CTOBIQPBSA-N
XLogP5.93
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2E)-5,5-dimethyl-3-phenylimino-2-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexan-1-one
CID 137176089
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
(2E)-2-(1-hydroxypropylidene)-5,5-dimethyl-3-pyridin-4-yliminocyclohexan-1-one
CID 135455703
(2Z)-3-(4-aminophenyl)imino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 137265587
(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135421530
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
2-(1-hydroxy-2-phenylethylidene)-3-(3-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135497712
3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540268
6-fluoro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 138749776
3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540270
3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540037
2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135536194

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one (CID 137176132) is (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(/O)C(F)(F)C(F)(F)C(F)(F)F)/C(=N/c2ccc(F)cc2)C1.
What is the InChIKey of (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is RHKALWKDEHYIEC-CTOBIQPBSA-N. The full InChI is InChI=1S/C18H15F8NO2/c1-15(2)7-11(27-10-5-3-9(19)4-6-10)13(12(28)8-15)14(29)16(20,21)17(22,23)18(24,25)26/h3-6,29H,7-8H2,1-2H3/b14-13+,27-11+.
What are the key properties of (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one?
(2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 429.31 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-fluorophenyl)imino-2-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 137176132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).