decyl 2,5-bis(trifluoromethyl)benzoate

C19H24F6O2 — CID 91737682

IUPACdecyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H24F6O2/c1-2-3-4-5-6-7-8-9-12-27-17(26)15-13-14(18(20,21)22)10-11-16(15)19(23,24)25/h10-11,13H,2-9,12H2,1H3
InChIKeyYOQGEDMRMPFMJY-UHFFFAOYSA-N
MW398.39 g/mol
LogP7.02
Rot. Bonds10

About decyl 2,5-bis(trifluoromethyl)benzoate

decyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91737682) has the molecular formula C19H24F6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is decyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namedecyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91737682
Molecular FormulaC19H24F6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Namedecyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H24F6O2/c1-2-3-4-5-6-7-8-9-12-27-17(26)15-13-14(18(20,21)22)10-11-16(15)19(23,24)25/h10-11,13H,2-9,12H2,1H3
InChIKeyYOQGEDMRMPFMJY-UHFFFAOYSA-N
XLogP7.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.39
LogP ≤ 57.02
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 decyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of decyl 2,5-bis(trifluoromethyl)benzoate (CID 91737682) is decyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for decyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for decyl 2,5-bis(trifluoromethyl)benzoate is CCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of decyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is YOQGEDMRMPFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O2/c1-2-3-4-5-6-7-8-9-12-27-17(26)15-13-14(18(20,21)22)10-11-16(15)19(23,24)25/h10-11,13H,2-9,12H2,1H3.
What are the key properties of decyl 2,5-bis(trifluoromethyl)benzoate?
decyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 398.39 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91737682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).