propyl 3,4,5-trifluorobenzoate

C10H9F3O2 — CID 63186256

IUPACpropyl 3,4,5-trifluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H9F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5H,2-3H2,1H3
InChIKeyFFYPRCCDEXOQFR-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.67
Rot. Bonds3

About propyl 3,4,5-trifluorobenzoate

propyl 3,4,5-trifluorobenzoate (PubChem CID 63186256) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is propyl 3,4,5-trifluorobenzoate.

Molecular Properties

Compound Namepropyl 3,4,5-trifluorobenzoate
PubChem CID63186256
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Namepropyl 3,4,5-trifluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H9F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5H,2-3H2,1H3
InChIKeyFFYPRCCDEXOQFR-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
propyl 3,4,5-trihydroxybenzoate
CID 4947
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 3-amino-4-fluorobenzoate
CID 60834719
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
propyl 4-fluoro-3-sulfanylbenzoate
CID 107018147
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763

Frequently Asked Questions

What is the IUPAC name of propyl 3,4,5-trifluorobenzoate?
The IUPAC name of propyl 3,4,5-trifluorobenzoate (CID 63186256) is propyl 3,4,5-trifluorobenzoate.
What is the SMILES notation for propyl 3,4,5-trifluorobenzoate?
The canonical SMILES for propyl 3,4,5-trifluorobenzoate is CCCOC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of propyl 3,4,5-trifluorobenzoate?
The InChIKey is FFYPRCCDEXOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5H,2-3H2,1H3.
What are the key properties of propyl 3,4,5-trifluorobenzoate?
propyl 3,4,5-trifluorobenzoate has a molecular weight of 218.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4,5-trifluorobenzoate is sourced from PubChem (CID 63186256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).