hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate

C14H24F2O3 — CID 10636306

IUPAChexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
SMILESCCCCCCOC(=O)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C14H24F2O3/c1-2-3-4-8-11-19-12(17)14(15,16)13(18)9-6-5-7-10-13/h18H,2-11H2,1H3
InChIKeyXXKHREBGHKGUAH-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.44
Rot. Bonds7

About hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate

hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate (PubChem CID 10636306) has the molecular formula C14H24F2O3 and a molecular weight of 278.34 g/mol. Its IUPAC name is hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Namehexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
PubChem CID10636306
Molecular FormulaC14H24F2O3
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Namehexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate
SMILESCCCCCCOC(=O)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C14H24F2O3/c1-2-3-4-8-11-19-12(17)14(15,16)13(18)9-6-5-7-10-13/h18H,2-11H2,1H3
InChIKeyXXKHREBGHKGUAH-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate?
The IUPAC name of hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate (CID 10636306) is hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate.
What is the SMILES notation for hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate?
The canonical SMILES for hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate is CCCCCCOC(=O)C(F)(F)C1(O)CCCCC1.
What is the InChIKey of hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate?
The InChIKey is XXKHREBGHKGUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O3/c1-2-3-4-8-11-19-12(17)14(15,16)13(18)9-6-5-7-10-13/h18H,2-11H2,1H3.
What are the key properties of hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate?
hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate has a molecular weight of 278.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-difluoro-2-(1-hydroxycyclohexyl)acetate is sourced from PubChem (CID 10636306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).