2-methyloctan-2-yl 2,2,2-trifluoroacetate

C11H19F3O2 — CID 131843846

IUPAC2-methyloctan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-4-5-6-7-8-10(2,3)16-9(15)11(12,13)14/h4-8H2,1-3H3
InChIKeyWDNWUWYCIAPJSH-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.84
Rot. Bonds6

About 2-methyloctan-2-yl 2,2,2-trifluoroacetate

2-methyloctan-2-yl 2,2,2-trifluoroacetate (PubChem CID 131843846) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-methyloctan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methyloctan-2-yl 2,2,2-trifluoroacetate
PubChem CID131843846
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Name2-methyloctan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-4-5-6-7-8-10(2,3)16-9(15)11(12,13)14/h4-8H2,1-3H3
InChIKeyWDNWUWYCIAPJSH-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
CID 172762132
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
2-methyloctan-2-yl 2-bromoacetate
CID 166542416
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
2-methyloctan-2-yl 2-methylbut-2-enoate
CID 91346292
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
2,2,2-trifluoro-N-(7-methylheptadecan-7-yl)acetamide
CID 91752756
tert-butyl 2,2-diaminooctanoate
CID 88654355

Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methyloctan-2-yl 2,2,2-trifluoroacetate (CID 131843846) is 2-methyloctan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methyloctan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methyloctan-2-yl 2,2,2-trifluoroacetate is CCCCCCC(C)(C)OC(=O)C(F)(F)F.
What is the InChIKey of 2-methyloctan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is WDNWUWYCIAPJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-4-5-6-7-8-10(2,3)16-9(15)11(12,13)14/h4-8H2,1-3H3.
What are the key properties of 2-methyloctan-2-yl 2,2,2-trifluoroacetate?
2-methyloctan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 240.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 131843846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).