(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate

C10H13F5O2 — CID 91697693

IUPAC(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H13F5O2/c1-8(5-3-2-4-6-8)17-7(16)9(11,12)10(13,14)15/h2-6H2,1H3
InChIKeyXADWRGNABJATCD-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.45
Rot. Bonds2

About (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate

(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91697693) has the molecular formula C10H13F5O2 and a molecular weight of 260.20 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91697693
Molecular FormulaC10H13F5O2
Molecular Weight260.20 g/mol
Exact Mass260.08
IUPAC Name(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(OC(=O)C(F)(F)C(F)(F)F)CCCCC1
InChIInChI=1S/C10H13F5O2/c1-8(5-3-2-4-6-8)17-7(16)9(11,12)10(13,14)15/h2-6H2,1H3
InChIKeyXADWRGNABJATCD-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate (CID 91697693) is (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate is CC1(OC(=O)C(F)(F)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is XADWRGNABJATCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O2/c1-8(5-3-2-4-6-8)17-7(16)9(11,12)10(13,14)15/h2-6H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
(1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 260.20 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91697693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).