5-methylhexan-2-yl 2,2,2-trifluoroacetate

C9H15F3O2 — CID 91692806

IUPAC5-methylhexan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)CCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)4-5-7(3)14-8(13)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyDQUDUEGNANWTFX-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.92
Rot. Bonds4

About 5-methylhexan-2-yl 2,2,2-trifluoroacetate

5-methylhexan-2-yl 2,2,2-trifluoroacetate (PubChem CID 91692806) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-methylhexan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-methylhexan-2-yl 2,2,2-trifluoroacetate
PubChem CID91692806
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name5-methylhexan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)CCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-6(2)4-5-7(3)14-8(13)9(10,11)12/h6-7H,4-5H2,1-3H3
InChIKeyDQUDUEGNANWTFX-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 5-methylhexan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 5-methylhexan-2-yl 2,2,2-trifluoroacetate (CID 91692806) is 5-methylhexan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 5-methylhexan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 5-methylhexan-2-yl 2,2,2-trifluoroacetate is CC(C)CCC(C)OC(=O)C(F)(F)F.
What is the InChIKey of 5-methylhexan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is DQUDUEGNANWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-6(2)4-5-7(3)14-8(13)9(10,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-methylhexan-2-yl 2,2,2-trifluoroacetate?
5-methylhexan-2-yl 2,2,2-trifluoroacetate 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 5-methylhexan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91692806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).