cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate

C13H12F4O2 — CID 79884769

IUPACcyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OC1CCCC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H12F4O2/c14-11-9(6-3-7-10(11)13(15,16)17)12(18)19-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2
InChIKeyKRLVMSVCJCDNPP-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.94
Rot. Bonds2

About cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate

cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 79884769) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namecyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID79884769
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Namecyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OC1CCCC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H12F4O2/c14-11-9(6-3-7-10(11)13(15,16)17)12(18)19-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2
InChIKeyKRLVMSVCJCDNPP-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate (CID 79884769) is cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate is O=C(OC1CCCC1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is KRLVMSVCJCDNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2/c14-11-9(6-3-7-10(11)13(15,16)17)12(18)19-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2.
What are the key properties of cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate?
cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 276.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 79884769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).