[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate

C10H9F9O3 — CID 23593436

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F9O3/c1-5(8(11,12)13)6(20)22-4-2-3-7(21,9(14,15)16)10(17,18)19/h21H,1-4H2
InChIKeyDKBSLSRQSJVVCC-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.28
Rot. Bonds5

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23593436) has the molecular formula C10H9F9O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID23593436
Molecular FormulaC10H9F9O3
Molecular Weight348.16 g/mol
Exact Mass348.04
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F9O3/c1-5(8(11,12)13)6(20)22-4-2-3-7(21,9(14,15)16)10(17,18)19/h21H,1-4H2
InChIKeyDKBSLSRQSJVVCC-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)heptan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 21041941
2-methylprop-2-enoic acid;4-[2-(trifluoromethyl)prop-2-enoyloxy]butanoic acid
CID 159777965
bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58640848
3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate
CID 175270584
1,1-difluoro-3-[2-[2-(trifluoromethyl)prop-2-enoyloxy]ethylcarbamoyloxy]propane-1-sulfonic acid
CID 118600903
butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
CID 175017243
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 134465608
3-silylpropyl 3,3-dimethyl-2-methylidenebutanoate
CID 123824812
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 157252654

Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate (CID 23593436) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is DKBSLSRQSJVVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O3/c1-5(8(11,12)13)6(20)22-4-2-3-7(21,9(14,15)16)10(17,18)19/h21H,1-4H2.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 348.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).