hexyl 2,2,2-trifluoroacetate

C8H13F3O2 — CID 520976

IUPAChexyl 2,2,2-trifluoroacetate
SMILESCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
InChIKeyDTTIQEHOYLOWDU-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.67
Rot. Bonds5

About hexyl 2,2,2-trifluoroacetate

hexyl 2,2,2-trifluoroacetate (PubChem CID 520976) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is hexyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namehexyl 2,2,2-trifluoroacetate
PubChem CID520976
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Namehexyl 2,2,2-trifluoroacetate
SMILESCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
InChIKeyDTTIQEHOYLOWDU-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of hexyl 2,2,2-trifluoroacetate?
The IUPAC name of hexyl 2,2,2-trifluoroacetate (CID 520976) is hexyl 2,2,2-trifluoroacetate.
What is the SMILES notation for hexyl 2,2,2-trifluoroacetate?
The canonical SMILES for hexyl 2,2,2-trifluoroacetate is CCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of hexyl 2,2,2-trifluoroacetate?
The InChIKey is DTTIQEHOYLOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3.
What are the key properties of hexyl 2,2,2-trifluoroacetate?
hexyl 2,2,2-trifluoroacetate has a molecular weight of 198.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 520976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).