1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate

C12H13F9O4 — CID 90379773

IUPAC1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
SMILESC=C(COCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H13F9O4/c1-6(8(22)25-7(2)10(13,14)15)5-24-4-3-9(23,11(16,17)18)12(19,20)21/h7,23H,1,3-5H2,2H3
InChIKeyDUUJJTXZEACORD-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.30
Rot. Bonds7

About 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate

1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate (PubChem CID 90379773) has the molecular formula C12H13F9O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
PubChem CID90379773
Molecular FormulaC12H13F9O4
Molecular Weight392.21 g/mol
Exact Mass392.07
IUPAC Name1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate
SMILESC=C(COCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H13F9O4/c1-6(8(22)25-7(2)10(13,14)15)5-24-4-3-9(23,11(16,17)18)12(19,20)21/h7,23H,1,3-5H2,2H3
InChIKeyDUUJJTXZEACORD-UHFFFAOYSA-N
XLogP3.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate (CID 90379773) is 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate is C=C(COCCC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate?
The InChIKey is DUUJJTXZEACORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F9O4/c1-6(8(22)25-7(2)10(13,14)15)5-24-4-3-9(23,11(16,17)18)12(19,20)21/h7,23H,1,3-5H2,2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate?
1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate has a molecular weight of 392.21 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]prop-2-enoate is sourced from PubChem (CID 90379773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).