[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate

C14H20F6O3 — CID 118200750

IUPAC[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C(C)C
InChIInChI=1S/C14H20F6O3/c1-7(2)9(5)10(23-11(21)8(3)4)6-12(22,13(15,16)17)14(18,19)20/h7,9-10,22H,3,6H2,1-2,4-5H3
InChIKeyXCIPXJMQPWMQIZ-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.01
Rot. Bonds6

About [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate

[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate (PubChem CID 118200750) has the molecular formula C14H20F6O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
PubChem CID118200750
Molecular FormulaC14H20F6O3
Molecular Weight350.30 g/mol
Exact Mass350.13
IUPAC Name[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C(C)C
InChIInChI=1S/C14H20F6O3/c1-7(2)9(5)10(23-11(21)8(3)4)6-12(22,13(15,16)17)14(18,19)20/h7,9-10,22H,3,6H2,1-2,4-5H3
InChIKeyXCIPXJMQPWMQIZ-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.01
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

(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
[3,5-difluoro-4-(fluoromethyl)-4-hydroxypentan-2-yl] 2-methylprop-2-enoate
CID 89260977
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
1,1,1-trifluoro-6-methyl-4-(3-methylbuta-1,3-dien-2-yloxy)-2-(trifluoromethyl)heptan-2-ol
CID 170140135
[1,1,1,9,9,9-hexafluoro-2,4,8-trimethyl-2,8-bis[(2-methylpropan-2-yl)oxycarbonyloxy]nonan-5-yl] 2-methylprop-2-enoate
CID 87413828
2-methylprop-2-enoyl (Z)-10,10,10-trifluoro-7,9-dihydroxy-2,5-dimethyl-9-(trifluoromethyl)dec-2-enoate
CID 166786576
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
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 89359573

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate (CID 118200750) is [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C(C)C(C)C.
What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
The InChIKey is XCIPXJMQPWMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6O3/c1-7(2)9(5)10(23-11(21)8(3)4)6-12(22,13(15,16)17)14(18,19)20/h7,9-10,22H,3,6H2,1-2,4-5H3.
What are the key properties of [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate?
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate has a molecular weight of 350.30 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 118200750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).