heptyl 2,2,2-trifluoroacetate

C9H15F3O2 — CID 6428476

IUPACheptyl 2,2,2-trifluoroacetate
SMILESCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3
InChIKeyUYLWXQBGISCNKI-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.06
Rot. Bonds6

About heptyl 2,2,2-trifluoroacetate

heptyl 2,2,2-trifluoroacetate (PubChem CID 6428476) has the molecular formula C9H15F3O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is heptyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameheptyl 2,2,2-trifluoroacetate
PubChem CID6428476
Molecular FormulaC9H15F3O2
Molecular Weight212.21 g/mol
Exact Mass212.10
IUPAC Nameheptyl 2,2,2-trifluoroacetate
SMILESCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3
InChIKeyUYLWXQBGISCNKI-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

Heptyl acetate
CID 8159
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
Hexyl heptafluorobutanoate
CID 526452
Eicosyl trifluoroacetate
CID 14574254
Tricosyl pentafluoropropionate
CID 91692903
Hexacosyl pentafluoropropionate
CID 91692952
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro-, octyl ester
CID 3085851
Tetradecyl heptafluorobutanoate
CID 525563
1-Heptafluorobutyryloxydecane
CID 537021
Decyl trifluoroacetate
CID 520628
Hexyl trifluoroacetate
CID 520976
Tetradecyl trifluoroacetate
CID 522034

Frequently Asked Questions

What is the IUPAC name of heptyl 2,2,2-trifluoroacetate?
The IUPAC name of heptyl 2,2,2-trifluoroacetate (CID 6428476) is heptyl 2,2,2-trifluoroacetate.
What is the SMILES notation for heptyl 2,2,2-trifluoroacetate?
The canonical SMILES for heptyl 2,2,2-trifluoroacetate is CCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of heptyl 2,2,2-trifluoroacetate?
The InChIKey is UYLWXQBGISCNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2-7H2,1H3.
What are the key properties of heptyl 2,2,2-trifluoroacetate?
heptyl 2,2,2-trifluoroacetate has a molecular weight of 212.21 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).