4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol

C12H17F5O2 — CID 161288540

IUPAC4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol
SMILESC=CCCC(O)(CC=C)C(F)(F)CCOC(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-3-5-7-10(18,6-4-2)11(13,14)8-9-19-12(15,16)17/h3-4,18H,1-2,5-9H2
InChIKeyMPJWJISBQQNGRN-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.82
Rot. Bonds9

About 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol

4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol (PubChem CID 161288540) has the molecular formula C12H17F5O2 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol.

Molecular Properties

Compound Name4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol
PubChem CID161288540
Molecular FormulaC12H17F5O2
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol
SMILESC=CCCC(O)(CC=C)C(F)(F)CCOC(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-3-5-7-10(18,6-4-2)11(13,14)8-9-19-12(15,16)17/h3-4,18H,1-2,5-9H2
InChIKeyMPJWJISBQQNGRN-UHFFFAOYSA-N
XLogP3.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol?
The IUPAC name of 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol (CID 161288540) is 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol.
What is the SMILES notation for 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol?
The canonical SMILES for 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol is C=CCCC(O)(CC=C)C(F)(F)CCOC(F)(F)F.
What is the InChIKey of 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol?
The InChIKey is MPJWJISBQQNGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O2/c1-3-5-7-10(18,6-4-2)11(13,14)8-9-19-12(15,16)17/h3-4,18H,1-2,5-9H2.
What are the key properties of 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol?
4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol has a molecular weight of 288.26 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-difluoro-3-(trifluoromethoxy)propyl]octa-1,7-dien-4-ol is sourced from PubChem (CID 161288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).