[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene

C17H17F3O — CID 11748406

IUPAC[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene
SMILESFC(F)(F)[C@@H](C#CC1=CCCCC1)OCc1ccccc1
InChIInChI=1S/C17H17F3O/c18-17(19,20)16(12-11-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,13H2/t16-/m1/s1
InChIKeyHWRBYAZDKFJPMD-MRXNPFEDSA-N
MW294.32 g/mol
LogP4.64
Rot. Bonds3

About [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene

[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene (PubChem CID 11748406) has the molecular formula C17H17F3O and a molecular weight of 294.32 g/mol. Its IUPAC name is [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene
PubChem CID11748406
Molecular FormulaC17H17F3O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene
SMILESFC(F)(F)[C@@H](C#CC1=CCCCC1)OCc1ccccc1
InChIInChI=1S/C17H17F3O/c18-17(19,20)16(12-11-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,13H2/t16-/m1/s1
InChIKeyHWRBYAZDKFJPMD-MRXNPFEDSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene?
The IUPAC name of [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene (CID 11748406) is [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene is FC(F)(F)[C@@H](C#CC1=CCCCC1)OCc1ccccc1.
What is the InChIKey of [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene?
The InChIKey is HWRBYAZDKFJPMD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3O/c18-17(19,20)16(12-11-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,13H2/t16-/m1/s1.
What are the key properties of [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene?
[(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene has a molecular weight of 294.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(cyclohexen-1-yl)-1,1,1-trifluorobut-3-yn-2-yl]oxymethylbenzene is sourced from PubChem (CID 11748406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).