7,7,7-trifluoroheptyl 4-bromobenzoate

C14H16BrF3O2 — CID 71574102

IUPAC7,7,7-trifluoroheptyl 4-bromobenzoate
SMILESO=C(OCCCCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3O2/c15-12-7-5-11(6-8-12)13(19)20-10-4-2-1-3-9-14(16,17)18/h5-8H,1-4,9-10H2
InChIKeyKAMGIYQOVKFJDS-UHFFFAOYSA-N
MW353.18 g/mol
LogP5.12
Rot. Bonds7

About 7,7,7-trifluoroheptyl 4-bromobenzoate

7,7,7-trifluoroheptyl 4-bromobenzoate (PubChem CID 71574102) has the molecular formula C14H16BrF3O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 7,7,7-trifluoroheptyl 4-bromobenzoate.

Molecular Properties

Compound Name7,7,7-trifluoroheptyl 4-bromobenzoate
PubChem CID71574102
Molecular FormulaC14H16BrF3O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name7,7,7-trifluoroheptyl 4-bromobenzoate
SMILESO=C(OCCCCCCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF3O2/c15-12-7-5-11(6-8-12)13(19)20-10-4-2-1-3-9-14(16,17)18/h5-8H,1-4,9-10H2
InChIKeyKAMGIYQOVKFJDS-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.18
LogP ≤ 55.12
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 7,7,7-trifluoroheptyl 4-bromobenzoate?
The IUPAC name of 7,7,7-trifluoroheptyl 4-bromobenzoate (CID 71574102) is 7,7,7-trifluoroheptyl 4-bromobenzoate.
What is the SMILES notation for 7,7,7-trifluoroheptyl 4-bromobenzoate?
The canonical SMILES for 7,7,7-trifluoroheptyl 4-bromobenzoate is O=C(OCCCCCCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 7,7,7-trifluoroheptyl 4-bromobenzoate?
The InChIKey is KAMGIYQOVKFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3O2/c15-12-7-5-11(6-8-12)13(19)20-10-4-2-1-3-9-14(16,17)18/h5-8H,1-4,9-10H2.
What are the key properties of 7,7,7-trifluoroheptyl 4-bromobenzoate?
7,7,7-trifluoroheptyl 4-bromobenzoate has a molecular weight of 353.18 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptyl 4-bromobenzoate is sourced from PubChem (CID 71574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).