1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate

C13H16F6O3 — CID 11823822

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C1CCCCC1
InChIInChI=1S/C13H16F6O3/c1-7(9(20)8-5-3-2-4-6-8)10(21)22-11(12(14,15)16)13(17,18)19/h8-9,11,20H,1-6H2/t9-/m0/s1
InChIKeyJESWWSGLXSNRQH-VIFPVBQESA-N
MW334.26 g/mol
LogP3.52
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate (PubChem CID 11823822) has the molecular formula C13H16F6O3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
PubChem CID11823822
Molecular FormulaC13H16F6O3
Molecular Weight334.26 g/mol
Exact Mass334.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C1CCCCC1
InChIInChI=1S/C13H16F6O3/c1-7(9(20)8-5-3-2-4-6-8)10(21)22-11(12(14,15)16)13(17,18)19/h8-9,11,20H,1-6H2/t9-/m0/s1
InChIKeyJESWWSGLXSNRQH-VIFPVBQESA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate (CID 11823822) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C1CCCCC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate?
The InChIKey is JESWWSGLXSNRQH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16F6O3/c1-7(9(20)8-5-3-2-4-6-8)10(21)22-11(12(14,15)16)13(17,18)19/h8-9,11,20H,1-6H2/t9-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate has a molecular weight of 334.26 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate is sourced from PubChem (CID 11823822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).