(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one

C10H15FO2 — CID 155320686

IUPAC(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1(F)CCC(=O)/C(=C/O)C1
InChIInChI=1S/C10H15FO2/c1-7(2)10(11)4-3-9(13)8(5-10)6-12/h6-7,12H,3-5H2,1-2H3/b8-6+
InChIKeyAPXZMLIMSXQQFO-SOFGYWHQSA-N
MW186.23 g/mol
LogP2.55
Rot. Bonds1

About (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one

(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one (PubChem CID 155320686) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one
PubChem CID155320686
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)C1(F)CCC(=O)/C(=C/O)C1
InChIInChI=1S/C10H15FO2/c1-7(2)10(11)4-3-9(13)8(5-10)6-12/h6-7,12H,3-5H2,1-2H3/b8-6+
InChIKeyAPXZMLIMSXQQFO-SOFGYWHQSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-4-propan-2-ylcyclohexan-1-one
CID 155319933
(7R)-4,7-difluoro-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxylic acid
CID 155319972
(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
CID 70548170
2-[[tert-butyl(dimethyl)silyl]oxymethylidene]-4,4-dimethylcyclohexan-1-one
CID 67079204
(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one
CID 10846176
2-(1-fluorocyclopropyl)propanal
CID 105427071
2-(hydroxymethylidene)cyclopentane-1,3-dione
CID 22096008
(2Z,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101473094
4-ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 123674093
3-[(E)-5-hydroxy-3-methylpent-4-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 57462817
3-(4-fluoro-4-propan-2-ylpiperidin-1-yl)-3-oxopropanenitrile
CID 71085223
(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 173240647

Frequently Asked Questions

What is the IUPAC name of (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one (CID 155320686) is (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one is CC(C)C1(F)CCC(=O)/C(=C/O)C1.
What is the InChIKey of (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one?
The InChIKey is APXZMLIMSXQQFO-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15FO2/c1-7(2)10(11)4-3-9(13)8(5-10)6-12/h6-7,12H,3-5H2,1-2H3/b8-6+.
What are the key properties of (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one?
(2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one has a molecular weight of 186.23 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-fluoro-2-(hydroxymethylidene)-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 155320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).