4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol

C11H15F3O2 — CID 145300788

IUPAC4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol
SMILESOC(CCOCC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h2,4-5,10,15H,1,3,6-8H2
InChIKeyQQTOOZJYZAAOFG-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.59
Rot. Bonds5

About 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol

4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol (PubChem CID 145300788) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol
PubChem CID145300788
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol
SMILESOC(CCOCC1=CCCC=C1)C(F)(F)F
InChIInChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h2,4-5,10,15H,1,3,6-8H2
InChIKeyQQTOOZJYZAAOFG-UHFFFAOYSA-N
XLogP2.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol (CID 145300788) is 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol is OC(CCOCC1=CCCC=C1)C(F)(F)F.
What is the InChIKey of 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol?
The InChIKey is QQTOOZJYZAAOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2/c12-11(13,14)10(15)6-7-16-8-9-4-2-1-3-5-9/h2,4-5,10,15H,1,3,6-8H2.
What are the key properties of 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol?
4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol has a molecular weight of 236.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,5-dien-1-ylmethoxy)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 145300788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).