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

C9H15F3O2 — CID 91721677

IUPAC2-methylhexan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-5-6-8(2,3)14-7(13)9(10,11)12/h4-6H2,1-3H3
InChIKeyBXSQUDJOURFJQC-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.06
Rot. Bonds4

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

2-methylhexan-2-yl 2,2,2-trifluoroacetate (PubChem CID 91721677) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-methylhexan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methylhexan-2-yl 2,2,2-trifluoroacetate
PubChem CID91721677
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Name2-methylhexan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-4-5-6-8(2,3)14-7(13)9(10,11)12/h4-6H2,1-3H3
InChIKeyBXSQUDJOURFJQC-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methylhexan-2-yl 2,2,2-trifluoroacetate (CID 91721677) is 2-methylhexan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methylhexan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methylhexan-2-yl 2,2,2-trifluoroacetate is CCCCC(C)(C)OC(=O)C(F)(F)F.
What is the InChIKey of 2-methylhexan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is BXSQUDJOURFJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-4-5-6-8(2,3)14-7(13)9(10,11)12/h4-6H2,1-3H3.
What are the key properties of 2-methylhexan-2-yl 2,2,2-trifluoroacetate?
2-methylhexan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 212.21 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91721677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).