methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate

C10H15F3O3 — CID 134857790

IUPACmethyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate
SMILESCOC(=O)C(F)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C10H15F3O3/c1-16-8(14)7(11)10(12,13)9(15)5-3-2-4-6-9/h7,15H,2-6H2,1H3
InChIKeyXQCXHDZZDYKEMU-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.83
Rot. Bonds3

About methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate

methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate (PubChem CID 134857790) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate
PubChem CID134857790
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Namemethyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate
SMILESCOC(=O)C(F)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C10H15F3O3/c1-16-8(14)7(11)10(12,13)9(15)5-3-2-4-6-9/h7,15H,2-6H2,1H3
InChIKeyXQCXHDZZDYKEMU-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate?
The IUPAC name of methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate (CID 134857790) is methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate.
What is the SMILES notation for methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate?
The canonical SMILES for methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate is COC(=O)C(F)C(F)(F)C1(O)CCCCC1.
What is the InChIKey of methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate?
The InChIKey is XQCXHDZZDYKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-16-8(14)7(11)10(12,13)9(15)5-3-2-4-6-9/h7,15H,2-6H2,1H3.
What are the key properties of methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate?
methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate has a molecular weight of 240.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-trifluoro-3-(1-hydroxycyclohexyl)propanoate is sourced from PubChem (CID 134857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).