pentan-2-yl 3,4-difluorobenzoate

C12H14F2O2 — CID 91716937

IUPACpentan-2-yl 3,4-difluorobenzoate
SMILESCCCC(C)OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-3-4-8(2)16-12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyPRTUHHWGVRTNKG-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.31
Rot. Bonds4

About pentan-2-yl 3,4-difluorobenzoate

pentan-2-yl 3,4-difluorobenzoate (PubChem CID 91716937) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is pentan-2-yl 3,4-difluorobenzoate.

Molecular Properties

Compound Namepentan-2-yl 3,4-difluorobenzoate
PubChem CID91716937
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namepentan-2-yl 3,4-difluorobenzoate
SMILESCCCC(C)OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2/c1-3-4-8(2)16-12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeyPRTUHHWGVRTNKG-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze pentan-2-yl 3,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
heptan-2-yl 4-fluoro-3-methylbenzoate
CID 122423278
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
[(2S)-pentan-2-yl] benzoate
CID 101019298
pentan-2-yl 2,6-difluoro-3-methylbenzoate
CID 91722176
pentan-2-yl 3-amino-4-ethoxybenzoate
CID 102983098
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
propan-2-yl 4-fluoro-3-hydroxybenzoate
CID 146035224
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-(3-fluoro-4-pentan-2-yloxyphenyl)ethanone
CID 21105303

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3,4-difluorobenzoate?
The IUPAC name of pentan-2-yl 3,4-difluorobenzoate (CID 91716937) is pentan-2-yl 3,4-difluorobenzoate.
What is the SMILES notation for pentan-2-yl 3,4-difluorobenzoate?
The canonical SMILES for pentan-2-yl 3,4-difluorobenzoate is CCCC(C)OC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of pentan-2-yl 3,4-difluorobenzoate?
The InChIKey is PRTUHHWGVRTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-4-8(2)16-12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 3,4-difluorobenzoate?
pentan-2-yl 3,4-difluorobenzoate has a molecular weight of 228.24 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3,4-difluorobenzoate is sourced from PubChem (CID 91716937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).