butyl 2,5-bis(trifluoromethyl)benzoate

C13H12F6O2 — CID 71424921

IUPACbutyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F6O2/c1-2-3-6-21-11(20)9-7-8(12(14,15)16)4-5-10(9)13(17,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyNDKMOGBAVSCBBB-UHFFFAOYSA-N
MW314.23 g/mol
LogP4.68
Rot. Bonds4

About butyl 2,5-bis(trifluoromethyl)benzoate

butyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 71424921) has the molecular formula C13H12F6O2 and a molecular weight of 314.23 g/mol. Its IUPAC name is butyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebutyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID71424921
Molecular FormulaC13H12F6O2
Molecular Weight314.23 g/mol
Exact Mass314.07
IUPAC Namebutyl 2,5-bis(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F6O2/c1-2-3-6-21-11(20)9-7-8(12(14,15)16)4-5-10(9)13(17,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyNDKMOGBAVSCBBB-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.68
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 butyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of butyl 2,5-bis(trifluoromethyl)benzoate (CID 71424921) is butyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for butyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for butyl 2,5-bis(trifluoromethyl)benzoate is CCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of butyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is NDKMOGBAVSCBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F6O2/c1-2-3-6-21-11(20)9-7-8(12(14,15)16)4-5-10(9)13(17,18)19/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 2,5-bis(trifluoromethyl)benzoate?
butyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 314.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 71424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).