(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate

C12H19F3O2 — CID 70845774

IUPAC(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-9(16)17-11(2,12(13,14)15)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3
InChIKeyCYTVCPYJBHNPJZ-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.84
Rot. Bonds3

About (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate

(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate (PubChem CID 70845774) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate.

Molecular Properties

Compound Name(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate
PubChem CID70845774
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate
SMILESCC(=O)OC(C)(CC1CCCCC1)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-9(16)17-11(2,12(13,14)15)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3
InChIKeyCYTVCPYJBHNPJZ-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The IUPAC name of (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate (CID 70845774) is (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate.
What is the SMILES notation for (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The canonical SMILES for (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate is CC(=O)OC(C)(CC1CCCCC1)C(F)(F)F.
What is the InChIKey of (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
The InChIKey is CYTVCPYJBHNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-9(16)17-11(2,12(13,14)15)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3.
What are the key properties of (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate?
(3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate has a molecular weight of 252.28 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-1,1,1-trifluoro-2-methylpropan-2-yl) acetate is sourced from PubChem (CID 70845774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).