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

C10H13F5O2 — CID 91697691

IUPAC(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1CCCCC1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-6-4-2-3-5-7(6)17-8(16)9(11,12)10(13,14)15/h6-7H,2-5H2,1H3
InChIKeyAPDMYERMIDFCTK-UHFFFAOYSA-N
MW260.20 g/mol
LogP3.31
Rot. Bonds2

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

(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91697691) has the molecular formula C10H13F5O2 and a molecular weight of 260.20 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91697691
Molecular FormulaC10H13F5O2
Molecular Weight260.20 g/mol
Exact Mass260.08
IUPAC Name(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCC1CCCCC1OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O2/c1-6-4-2-3-5-7(6)17-8(16)9(11,12)10(13,14)15/h6-7H,2-5H2,1H3
InChIKeyAPDMYERMIDFCTK-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
(2-methylcyclohexyl) propanoate
CID 546179
(2-methylcyclohexyl) carbamate
CID 45090963
[(1R,2S)-2-methylcyclohexyl] N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
CID 693906
(2-methylcyclohexyl) methylsulfanylformate
CID 162486245
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
(2-methylcyclohexyl) 2-(cyclopentylamino)acetate
CID 61279877
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1S,2S)-2-methylcyclohexyl] (2R)-2-aminopropanoate
CID 70403752
(2-methylcyclohexyl) (E)-but-2-enoate
CID 130359128
(2-methylcyclohexyl) 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161039
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate (CID 91697691) is (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate is CC1CCCCC1OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is APDMYERMIDFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O2/c1-6-4-2-3-5-7(6)17-8(16)9(11,12)10(13,14)15/h6-7H,2-5H2,1H3.
What are the key properties of (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate?
(2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 260.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91697691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).