pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate

C13H14F4O2 — CID 91730854

IUPACpentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-3-5-8(2)19-12(18)11-9(13(15,16)17)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3
InChIKeyYXPWGMMZQKMELP-UHFFFAOYSA-N
MW278.24 g/mol
LogP4.19
Rot. Bonds4

About pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate

pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate (PubChem CID 91730854) has the molecular formula C13H14F4O2 and a molecular weight of 278.24 g/mol. Its IUPAC name is pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
PubChem CID91730854
Molecular FormulaC13H14F4O2
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Namepentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
SMILESCCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C13H14F4O2/c1-3-5-8(2)19-12(18)11-9(13(15,16)17)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3
InChIKeyYXPWGMMZQKMELP-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentadecan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730713
pentan-2-yl 2,6-difluoro-3-methylbenzoate
CID 91722176
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
1-(2,6-difluorophenyl)-2-pentan-2-yloxyethanone
CID 102982848
butan-2-yl 2-amino-6-fluorobenzoate
CID 60904386
propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
CID 150068549
2-fluoro-N-(2-methylpropyl)-6-(trifluoromethyl)benzamide
CID 83405796
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
1-ethoxypropan-2-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 103490942
[(2S)-pentan-2-yl] benzoate
CID 101019298
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The IUPAC name of pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate (CID 91730854) is pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate.
What is the SMILES notation for pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The canonical SMILES for pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate is CCCC(C)OC(=O)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
The InChIKey is YXPWGMMZQKMELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-3-5-8(2)19-12(18)11-9(13(15,16)17)6-4-7-10(11)14/h4,6-8H,3,5H2,1-2H3.
What are the key properties of pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate?
pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate has a molecular weight of 278.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).