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

C10H8F10O3 — CID 11199384

IUPAC[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C10H8F10O3/c1-3(2)4(21)23-5(9(15,16)17)8(13,14)7(22,6(11)12)10(18,19)20/h5-6,22H,1H2,2H3
InChIKeyJBPLNHXVLPMFIF-UHFFFAOYSA-N
MW366.15 g/mol
LogP3.23
Rot. Bonds5

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

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate (PubChem CID 11199384) has the molecular formula C10H8F10O3 and a molecular weight of 366.15 g/mol. Its IUPAC name is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
PubChem CID11199384
Molecular FormulaC10H8F10O3
Molecular Weight366.15 g/mol
Exact Mass366.03
IUPAC Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F
InChIInChI=1S/C10H8F10O3/c1-3(2)4(21)23-5(9(15,16)17)8(13,14)7(22,6(11)12)10(18,19)20/h5-6,22H,1H2,2H3
InChIKeyJBPLNHXVLPMFIF-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-fluoroprop-2-enoate
CID 58789608
1,1,1,2,3,3,3-heptafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;sulfuric acid
CID 158857444
[3-(difluoromethyl)-2,2,4,4,4-pentafluoro-3-hydroxybutyl] 2-methylprop-2-enoate;[4-(difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate;[3,3,5,5,5-pentafluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate
CID 91163868
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
[2,4,4,5-tetramethyl-2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-5-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxyhexan-3-yl] 2-methylprop-2-enoate
CID 129118756
[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
2-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-methylpentan-2-ol
CID 59331026
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977

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-methylprop-2-enoate?
The IUPAC name of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate (CID 11199384) is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate is C=C(C)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-methylprop-2-enoate?
The InChIKey is JBPLNHXVLPMFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F10O3/c1-3(2)4(21)23-5(9(15,16)17)8(13,14)7(22,6(11)12)10(18,19)20/h5-6,22H,1H2,2H3.
What are the key properties of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 366.15 g/mol, XLogP of 3.23, 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-methylprop-2-enoate is sourced from PubChem (CID 11199384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).