[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C16H22F6O4 — CID 58070632

IUPAC[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1C(C)(O)C(F)(F)F
InChIInChI=1S/C16H22F6O4/c1-8(2)12(23)26-11-6-5-9(13(3,24)15(17,18)19)7-10(11)14(4,25)16(20,21)22/h9-11,24-25H,1,5-7H2,2-4H3
InChIKeyDPGYFYFRQUNTQN-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.52
Rot. Bonds4

About [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58070632) has the molecular formula C16H22F6O4 and a molecular weight of 392.34 g/mol. Its IUPAC name is [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58070632
Molecular FormulaC16H22F6O4
Molecular Weight392.34 g/mol
Exact Mass392.14
IUPAC Name[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1C(C)(O)C(F)(F)F
InChIInChI=1S/C16H22F6O4/c1-8(2)12(23)26-11-6-5-9(13(3,24)15(17,18)19)7-10(11)14(4,25)16(20,21)22/h9-11,24-25H,1,5-7H2,2-4H3
InChIKeyDPGYFYFRQUNTQN-UHFFFAOYSA-N
XLogP3.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 58070632) is [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(C(C)(O)C(F)(F)F)CC1C(C)(O)C(F)(F)F.
What is the InChIKey of [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is DPGYFYFRQUNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4/c1-8(2)12(23)26-11-6-5-9(13(3,24)15(17,18)19)7-10(11)14(4,25)16(20,21)22/h9-11,24-25H,1,5-7H2,2-4H3.
What are the key properties of [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 392.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58070632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).