(1-methylcyclohexyl) 2,2,2-trifluoroacetate

C9H13F3O2 — CID 6432711

IUPAC(1-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H13F3O2/c1-8(5-3-2-4-6-8)14-7(13)9(10,11)12/h2-6H2,1H3
InChIKeyXHWQUVQVTFUQSG-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.81
Rot. Bonds1

About (1-methylcyclohexyl) 2,2,2-trifluoroacetate

(1-methylcyclohexyl) 2,2,2-trifluoroacetate (PubChem CID 6432711) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2,2,2-trifluoroacetate
PubChem CID6432711
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(1-methylcyclohexyl) 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C9H13F3O2/c1-8(5-3-2-4-6-8)14-7(13)9(10,11)12/h2-6H2,1H3
InChIKeyXHWQUVQVTFUQSG-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methylcyclohexyl) 2,2,2-trifluoroacetate (CID 6432711) is (1-methylcyclohexyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methylcyclohexyl) 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2,2,2-trifluoroacetate?
The InChIKey is XHWQUVQVTFUQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(5-3-2-4-6-8)14-7(13)9(10,11)12/h2-6H2,1H3.
What are the key properties of (1-methylcyclohexyl) 2,2,2-trifluoroacetate?
(1-methylcyclohexyl) 2,2,2-trifluoroacetate has a molecular weight of 210.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 6432711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).