[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate

C9H5F11O3 — CID 58789608

IUPAC[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11O3/c1-2(10)3(21)23-4(8(15,16)17)7(13,14)6(22,5(11)12)9(18,19)20/h4-5,22H,1H2
InChIKeyGTVPLGNVQBWFOB-UHFFFAOYSA-N
MW370.11 g/mol
LogP3.14
Rot. Bonds5

About [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate (PubChem CID 58789608) has the molecular formula C9H5F11O3 and a molecular weight of 370.11 g/mol. Its IUPAC name is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate
PubChem CID58789608
Molecular FormulaC9H5F11O3
Molecular Weight370.11 g/mol
Exact Mass370.01
IUPAC Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C9H5F11O3/c1-2(10)3(21)23-4(8(15,16)17)7(13,14)6(22,5(11)12)9(18,19)20/h4-5,22H,1H2
InChIKeyGTVPLGNVQBWFOB-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate 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-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate?
The IUPAC name of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate (CID 58789608) is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate?
The canonical SMILES for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F.
What is the InChIKey of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate?
The InChIKey is GTVPLGNVQBWFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F11O3/c1-2(10)3(21)23-4(8(15,16)17)7(13,14)6(22,5(11)12)9(18,19)20/h4-5,22H,1H2.
What are the key properties of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate?
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate has a molecular weight of 370.11 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 58789608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).