heptan-2-yl 2,2,2-trifluoroacetate

C9H15F3O2 — CID 15742943

IUPACheptan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-4-5-6-7(2)14-8(13)9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyPNNPHSHONSJZFL-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.06
Rot. Bonds5

About heptan-2-yl 2,2,2-trifluoroacetate

heptan-2-yl 2,2,2-trifluoroacetate (PubChem CID 15742943) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is heptan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameheptan-2-yl 2,2,2-trifluoroacetate
PubChem CID15742943
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Nameheptan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-3-4-5-6-7(2)14-8(13)9(10,11)12/h7H,3-6H2,1-2H3
InChIKeyPNNPHSHONSJZFL-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

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 heptan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of heptan-2-yl 2,2,2-trifluoroacetate (CID 15742943) is heptan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for heptan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for heptan-2-yl 2,2,2-trifluoroacetate is CCCCCC(C)OC(=O)C(F)(F)F.
What is the InChIKey of heptan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is PNNPHSHONSJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-3-4-5-6-7(2)14-8(13)9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of heptan-2-yl 2,2,2-trifluoroacetate?
heptan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 212.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 15742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).