6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one

C14H21F3O2 — CID 134882157

IUPAC6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one
SMILESCO/C=C1\CCCC[C@H]1CCC(=O)CCC(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-19-10-12-5-3-2-4-11(12)6-7-13(18)8-9-14(15,16)17/h10-11H,2-9H2,1H3/b12-10+/t11-/m0/s1
InChIKeyHPVDHKANEPRNGB-OCUQMRJBSA-N
MW278.31 g/mol
LogP4.40
Rot. Bonds6

About 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one

6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one (PubChem CID 134882157) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one.

Molecular Properties

Compound Name6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one
PubChem CID134882157
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one
SMILESCO/C=C1\CCCC[C@H]1CCC(=O)CCC(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-19-10-12-5-3-2-4-11(12)6-7-13(18)8-9-14(15,16)17/h10-11H,2-9H2,1H3/b12-10+/t11-/m0/s1
InChIKeyHPVDHKANEPRNGB-OCUQMRJBSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one?
The IUPAC name of 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one (CID 134882157) is 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one.
What is the SMILES notation for 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one?
The canonical SMILES for 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one is CO/C=C1\CCCC[C@H]1CCC(=O)CCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one?
The InChIKey is HPVDHKANEPRNGB-OCUQMRJBSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-19-10-12-5-3-2-4-11(12)6-7-13(18)8-9-14(15,16)17/h10-11H,2-9H2,1H3/b12-10+/t11-/m0/s1.
What are the key properties of 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one?
6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one has a molecular weight of 278.31 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one is sourced from PubChem (CID 134882157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).