[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate

C10H15F3O3 — CID 89260977

IUPAC[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(F)C(O)(CF)CF
InChIInChI=1S/C10H15F3O3/c1-6(2)9(14)16-7(3)8(13)10(15,4-11)5-12/h7-8,15H,1,4-5H2,2-3H3
InChIKeyULDZYJNWVPEDAA-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.50
Rot. Bonds6

About [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate

[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate (PubChem CID 89260977) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
PubChem CID89260977
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(F)C(O)(CF)CF
InChIInChI=1S/C10H15F3O3/c1-6(2)9(14)16-7(3)8(13)10(15,4-11)5-12/h7-8,15H,1,4-5H2,2-3H3
InChIKeyULDZYJNWVPEDAA-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.50
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

[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
propan-2-yl 2-methylprop-2-enoate
CID 146421311
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-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate (CID 89260977) is [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(F)C(O)(CF)CF.
What is the InChIKey of [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is ULDZYJNWVPEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-6(2)9(14)16-7(3)8(13)10(15,4-11)5-12/h7-8,15H,1,4-5H2,2-3H3.
What are the key properties of [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate?
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 240.22 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89260977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).