heptyl 4-(2,2,2-trifluoroacetyl)benzoate

C16H19F3O3 — CID 608426

IUPACheptyl 4-(2,2,2-trifluoroacetyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O3/c1-2-3-4-5-6-11-22-15(21)13-9-7-12(8-10-13)14(20)16(17,18)19/h7-10H,2-6,11H2,1H3
InChIKeyCQFKNHZFYMLLPK-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.56
Rot. Bonds8

About heptyl 4-(2,2,2-trifluoroacetyl)benzoate

heptyl 4-(2,2,2-trifluoroacetyl)benzoate (PubChem CID 608426) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is heptyl 4-(2,2,2-trifluoroacetyl)benzoate.

Molecular Properties

Compound Nameheptyl 4-(2,2,2-trifluoroacetyl)benzoate
PubChem CID608426
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nameheptyl 4-(2,2,2-trifluoroacetyl)benzoate
SMILESCCCCCCCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O3/c1-2-3-4-5-6-11-22-15(21)13-9-7-12(8-10-13)14(20)16(17,18)19/h7-10H,2-6,11H2,1H3
InChIKeyCQFKNHZFYMLLPK-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(2,2,2-trifluoroacetyl)benzoate?
The IUPAC name of heptyl 4-(2,2,2-trifluoroacetyl)benzoate (CID 608426) is heptyl 4-(2,2,2-trifluoroacetyl)benzoate.
What is the SMILES notation for heptyl 4-(2,2,2-trifluoroacetyl)benzoate?
The canonical SMILES for heptyl 4-(2,2,2-trifluoroacetyl)benzoate is CCCCCCCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of heptyl 4-(2,2,2-trifluoroacetyl)benzoate?
The InChIKey is CQFKNHZFYMLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-2-3-4-5-6-11-22-15(21)13-9-7-12(8-10-13)14(20)16(17,18)19/h7-10H,2-6,11H2,1H3.
What are the key properties of heptyl 4-(2,2,2-trifluoroacetyl)benzoate?
heptyl 4-(2,2,2-trifluoroacetyl)benzoate has a molecular weight of 316.32 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(2,2,2-trifluoroacetyl)benzoate is sourced from PubChem (CID 608426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).