(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine

C16H19F3O — CID 134861811

IUPAC(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine
SMILESC/C1=C/CC[C@H](C)O[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O/c1-11-4-3-5-12(2)20-15(10-11)13-6-8-14(9-7-13)16(17,18)19/h4,6-9,12,15H,3,5,10H2,1-2H3/b11-4-/t12-,15-/m0/s1
InChIKeyPBMWVOJEUILROF-GCUGINILSA-N
MW284.32 g/mol
LogP5.28
Rot. Bonds1

About (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine

(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 134861811) has the molecular formula C16H19F3O and a molecular weight of 284.32 g/mol. Its IUPAC name is (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID134861811
Molecular FormulaC16H19F3O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine
SMILESC/C1=C/CC[C@H](C)O[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F3O/c1-11-4-3-5-12(2)20-15(10-11)13-6-8-14(9-7-13)16(17,18)19/h4,6-9,12,15H,3,5,10H2,1-2H3/b11-4-/t12-,15-/m0/s1
InChIKeyPBMWVOJEUILROF-GCUGINILSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine (CID 134861811) is (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine is C/C1=C/CC[C@H](C)O[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is PBMWVOJEUILROF-GCUGINILSA-N. The full InChI is InChI=1S/C16H19F3O/c1-11-4-3-5-12(2)20-15(10-11)13-6-8-14(9-7-13)16(17,18)19/h4,6-9,12,15H,3,5,10H2,1-2H3/b11-4-/t12-,15-/m0/s1.
What are the key properties of (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine?
(2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 284.32 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,8S)-2,6-dimethyl-8-[4-(trifluoromethyl)phenyl]-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 134861811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).