(1,1,1-trifluoro-5-methylhexan-2-yl) acetate

C9H15F3O2 — CID 11287310

IUPAC(1,1,1-trifluoro-5-methylhexan-2-yl) acetate
SMILESCC(=O)OC(CCC(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)4-5-8(9(10,11)12)14-7(3)13/h6,8H,4-5H2,1-3H3
InChIKeyCEZRAWLLWMMRMW-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds4

About (1,1,1-trifluoro-5-methylhexan-2-yl) acetate

(1,1,1-trifluoro-5-methylhexan-2-yl) acetate (PubChem CID 11287310) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is (1,1,1-trifluoro-5-methylhexan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,1-trifluoro-5-methylhexan-2-yl) acetate
PubChem CID11287310
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name(1,1,1-trifluoro-5-methylhexan-2-yl) acetate
SMILESCC(=O)OC(CCC(C)C)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)4-5-8(9(10,11)12)14-7(3)13/h6,8H,4-5H2,1-3H3
InChIKeyCEZRAWLLWMMRMW-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-5-methylhexan-2-yl) acetate?
The IUPAC name of (1,1,1-trifluoro-5-methylhexan-2-yl) acetate (CID 11287310) is (1,1,1-trifluoro-5-methylhexan-2-yl) acetate.
What is the SMILES notation for (1,1,1-trifluoro-5-methylhexan-2-yl) acetate?
The canonical SMILES for (1,1,1-trifluoro-5-methylhexan-2-yl) acetate is CC(=O)OC(CCC(C)C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-5-methylhexan-2-yl) acetate?
The InChIKey is CEZRAWLLWMMRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-6(2)4-5-8(9(10,11)12)14-7(3)13/h6,8H,4-5H2,1-3H3.
What are the key properties of (1,1,1-trifluoro-5-methylhexan-2-yl) acetate?
(1,1,1-trifluoro-5-methylhexan-2-yl) acetate has a molecular weight of 212.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-5-methylhexan-2-yl) acetate is sourced from PubChem (CID 11287310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).