pentan-2-yl 2,6-difluoro-3-methylbenzoate

C13H16F2O2 — CID 91722176

IUPACpentan-2-yl 2,6-difluoro-3-methylbenzoate
SMILESCCCC(C)OC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKeyQCNOMFNXDSXBRC-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.62
Rot. Bonds4

About pentan-2-yl 2,6-difluoro-3-methylbenzoate

pentan-2-yl 2,6-difluoro-3-methylbenzoate (PubChem CID 91722176) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is pentan-2-yl 2,6-difluoro-3-methylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 2,6-difluoro-3-methylbenzoate
PubChem CID91722176
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Namepentan-2-yl 2,6-difluoro-3-methylbenzoate
SMILESCCCC(C)OC(=O)c1c(F)ccc(C)c1F
InChIInChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3
InChIKeyQCNOMFNXDSXBRC-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentan-2-yl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730854
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
pentan-2-yl 3-amino-2,4,5-trifluorobenzoate
CID 139669198
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
propan-2-yl 2-amino-6-fluoro-3-methylbenzoate
CID 60837625
N-(1-aminopentan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816022

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2,6-difluoro-3-methylbenzoate?
The IUPAC name of pentan-2-yl 2,6-difluoro-3-methylbenzoate (CID 91722176) is pentan-2-yl 2,6-difluoro-3-methylbenzoate.
What is the SMILES notation for pentan-2-yl 2,6-difluoro-3-methylbenzoate?
The canonical SMILES for pentan-2-yl 2,6-difluoro-3-methylbenzoate is CCCC(C)OC(=O)c1c(F)ccc(C)c1F.
What is the InChIKey of pentan-2-yl 2,6-difluoro-3-methylbenzoate?
The InChIKey is QCNOMFNXDSXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-4-5-9(3)17-13(16)11-10(14)7-6-8(2)12(11)15/h6-7,9H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl 2,6-difluoro-3-methylbenzoate?
pentan-2-yl 2,6-difluoro-3-methylbenzoate has a molecular weight of 242.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2,6-difluoro-3-methylbenzoate is sourced from PubChem (CID 91722176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).